N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

• ChemBase编号: 486388
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C24H29N3O3/c1-17-6-8-18(9-7-17)24(28)27(12-13-29-4)16-20-14-19-10-11-21(30-5)15-22(19)25-23(20)26(2)3/h6-11,14-15H,12-13,16H2,1-5H3
• InChIKey: WSMMYLHSJQSNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6089537
• LogD (pH = 7.4): 4.150154
• Log P: 4.164642
• 摩尔折射率: 120.7537 cm^3
• 极化性: 46.528683 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.4
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5