8-chloro-2-(furan-2-yl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide

• ChemBase ID: 430233
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: n1c2c(c(C(=O)N[C@@H]3C(=O)NCCCC3)cc1c1occc1)cccc2Cl
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C20H18ClN3O3/c21-14-6-3-5-12-13(11-16(23-18(12)14)17-8-4-10-27-17)19(25)24-15-7-1-2-9-22-20(15)26/h3-6,8,10-11,15H,1-2,7,9H2,(H,22,26)(H,24,25)/t15-/m0/s1
• InChIKey: VVXCMARQWSJNSQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-[(3S)-2-oxo-3-azepanyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.859623
• LogD (pH = 7.4): 2.8596225
• Log P: 2.859623
• Molar Refractivity: 100.6051 cm^3
• Polarizability: 41.0205 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.16
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3