9-(Furan-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
PubChem CID: 5315761
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(furan-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H27N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNJPJUFFFBTCBZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.336 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.325 |
| Compound Name | 9-(Furan-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 369.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3681644814814815 |
| Inchi | InChI=1S/C21H27N3O3/c25-20-15-19(17-7-2-1-3-8-17)22-10-4-5-12-24(13-6-11-23-20)21(26)18-9-14-27-16-18/h1-3,7-9,14,16,19,22H,4-6,10-13,15H2,(H,23,25) |
| Smiles | C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients