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

• ChemBase编号: 618147
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C(CC)CC)CCOC
• Canonical SMILES: COCCN(C(=O)C(CC)CC)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C22H33N3O3/c1-7-16(8-2)22(26)25(11-12-27-5)15-18-13-17-9-10-19(28-6)14-20(17)23-21(18)24(3)4/h9-10,13-14,16H,7-8,11-12,15H2,1-6H3
• InChIKey: DPUCOAIQLVDWPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3739634
• LogD (pH = 7.4): 3.9152153
• Log P: 3.9297056
• 摩尔折射率: 113.4454 cm^3
• 极化性: 44.59222 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.29
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5