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

• ChemBase编号: 824593
• 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)c1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccccc1F)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C29H30FN3O4/c1-32(2)28-20(16-23-25(36-4)14-15-26(37-5)27(23)31-28)18-33(17-19-10-12-21(35-3)13-11-19)29(34)22-8-6-7-9-24(22)30/h6-16H,17-18H2,1-5H3
• InChIKey: CNCHSHRNECIJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-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: 54.663677 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: -5.58
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5