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

• ChemBase编号: 488536
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1cc(Cl)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)Cl)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C23H26ClN3O3/c1-26(2)22-18(12-16-8-9-20(30-4)14-21(16)25-22)15-27(10-11-29-3)23(28)17-6-5-7-19(24)13-17/h5-9,12-14H,10-11,15H2,1-4H3
• InChIKey: STEFANQKWUCEIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.699577
• LogD (pH = 7.4): 4.2407775
• Log P: 4.255265
• 摩尔折射率: 120.5173 cm^3
• 极化性: 46.61627 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: 5.03
• LOG S: -4.91
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5