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

• ChemBase编号: 506957
• 分子式: C32H35N5O4
• 平均质量: 553.6514
• 单一同位素质量: 553.26890463
• SMILES: c1(c(CN(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)N1CCNC1=O)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C32H35N5O4/c1-40-27-12-11-23-18-25(30(34-29(23)20-27)35-14-4-2-3-5-15-35)21-36(22-28-10-7-17-41-28)31(38)24-8-6-9-26(19-24)37-16-13-33-32(37)39/h6-12,17-20H,2-5,13-16,21-22H2,1H3,(H,33,39)
• InChIKey: BMZFHQVGNGUGLZ-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)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -7.55
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 5.25

JChem

• 摩尔折射率: 157.9988 cm^3
• 极化性: 60.597183 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.08895
• LogD (pH = 7.4): 4.585816
• Log P: 4.5982327