N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3,5-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 846142
• 分子式: C24H28ClN3O4
• 平均质量: 457.94982
• 单一同位素质量: 457.17683407
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1cc(cc(c1)OC)OC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(OC)cc(c1)OC)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C24H28ClN3O4/c1-27(2)23-18(10-16-6-7-19(25)13-22(16)26-23)15-28(8-9-30-3)24(29)17-11-20(31-4)14-21(12-17)32-5/h6-7,10-14H,8-9,15H2,1-5H3
• InChIKey: VRAKIKHUSGPVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3,5-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3,5-dimethoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-3,5-dimethoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.036155
• LogD (pH = 7.4): 4.096762
• Log P: 4.0975943
• 摩尔折射率: 126.9805 cm^3
• 极化性: 49.14075 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.84
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5