2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 226313
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCc1occc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCCc1ccco1
• InChI: InChI=1S/C20H21N3O4/c24-18(21-10-9-14-5-4-12-27-14)13-23-16-7-2-1-6-15(16)19(25)22-11-3-8-17(22)20(23)26/h1-2,4-7,12,17H,3,8-11,13H2,(H,21,24)/t17-/m0/s1
• InChIKey: CHJAAVDDWUDOBP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(furan-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[2-(furan-2-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164282223
• PubChem CID: 71692263

CALCULATED PROPERTIES

• Acid pKa: 14.413793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43149355
• LogD (pH = 7.4): 0.43149367
• Log P: 0.43149373
• Molar Refractivity: 98.3083 cm^3
• Polarizability: 37.191265 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds