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

• ChemBase编号: 350351
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1CCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCC1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C23H33N3O3/c1-25(2)22-19(14-18-10-11-20(29-4)15-21(18)24-22)16-26(12-13-28-3)23(27)17-8-6-5-7-9-17/h10-11,14-15,17H,5-9,12-13,16H2,1-4H3
• InChIKey: RIGNOMFECDPRCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.354806
• LogD (pH = 7.4): 3.8960578
• Log P: 3.9105484
• 摩尔折射率: 116.2442 cm^3
• 极化性: 45.70344 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: 4.65
• LOG S: -4.0
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5