N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3,4-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 821370
• 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(c(cc1)OC)OC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1)OC)OC)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C24H28ClN3O4/c1-27(2)23-18(12-16-6-8-19(25)14-20(16)26-23)15-28(10-11-30-3)24(29)17-7-9-21(31-4)22(13-17)32-5/h6-9,12-14H,10-11,15H2,1-5H3
• InChIKey: QSESUUIWXRKPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3,4-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3,4-dimethoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-3,4-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: 49.14163 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: -4.6
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5