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

• ChemBase编号: 712614
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C30H33N3O4/c1-20-7-11-22(12-8-20)30(34)33(18-21-9-13-24(35-4)14-10-21)19-23-17-25-26(36-5)15-16-27(37-6)28(25)31-29(23)32(2)3/h7-17H,18-19H2,1-6H3
• InChIKey: NZEYZECQTPASNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.59306
• LogD (pH = 7.4): 5.620388
• Log P: 5.620748
• 摩尔折射率: 147.2492 cm^3
• 极化性: 56.791542 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: 5.94
• LOG S: -5.74
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5