N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclobutanecarboxamide

• ChemBase编号: 501424
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(CN(C(=O)C2CCC2)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C27H33N3O3/c1-32-23-12-11-21-16-22(26(28-25(21)17-23)29-13-4-2-3-5-14-29)18-30(19-24-10-7-15-33-24)27(31)20-8-6-9-20/h7,10-12,15-17,20H,2-6,8-9,13-14,18-19H2,1H3
• InChIKey: ZNMCMRZKVPUIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclobutanecarboxamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.638707
• LogD (pH = 7.4): 5.135622
• Log P: 5.1480412
• 摩尔折射率: 129.7452 cm^3
• 极化性: 50.738598 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.66
• LOG S: -5.55
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6