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

• ChemBase编号: 388075
• 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)c1c(c(OC)ccc1)OC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C24H28ClN3O4/c1-27(2)23-17(13-16-9-10-18(25)14-20(16)26-23)15-28(11-12-30-3)24(29)19-7-6-8-21(31-4)22(19)32-5/h6-10,13-14H,11-12,15H2,1-5H3
• InChIKey: UZJUAASPORTLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-2,3-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: 49.144314 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: 4.61
• LOG S: -4.04
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5