N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-fluoro-N-[(4-methoxyphenyl)methyl]benzamide

• ChemBase编号: 862868
• 分子式: C29H30FN3O4
• 平均质量: 503.5646032
• 单一同位素质量: 503.22203468
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc(F)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccc(c1)F)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C29H30FN3O4/c1-32(2)28-21(16-24-25(36-4)13-14-26(37-5)27(24)31-28)18-33(17-19-9-11-23(35-3)12-10-19)29(34)20-7-6-8-22(30)15-20/h6-16H,17-18H2,1-5H3
• InChIKey: BNHRXDKMIQVWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-fluoro-N-(4-methoxybenzyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2223406
• LogD (pH = 7.4): 5.2496686
• Log P: 5.2500286
• 摩尔折射率: 142.4244 cm^3
• 极化性: 54.6622 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.65
• LOG S: -5.47
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5