N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-4-(1H-imidazol-1-yl)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 860467
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1ccc(n2cncc2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1cncc1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H29N5O3/c1-29(2)25-21(15-20-7-10-23(34-4)16-24(20)28-25)17-30(13-14-33-3)26(32)19-5-8-22(9-6-19)31-12-11-27-18-31/h5-12,15-16,18H,13-14,17H2,1-4H3
• InChIKey: SUHDGGCSCRAYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-4-(1H-imidazol-1-yl)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-4-(imidazol-1-yl)-N-(2-methoxyethyl)benzamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-4-(1H-imidazol-1-yl)-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): 2.383359
• LogD (pH = 7.4): 3.3673484
• Log P: 3.414385
• 摩尔折射率: 143.6609 cm^3
• 极化性: 51.848503 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.1
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6