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

• ChemBase编号: 777302
• 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)CC1CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C23H33N3O3/c1-25(2)23-19(14-18-9-10-20(29-4)15-21(18)24-23)16-26(11-12-28-3)22(27)13-17-7-5-6-8-17/h9-10,14-15,17H,5-8,11-13,16H2,1-4H3
• InChIKey: NHDIWMYVEIPYSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.098838
• LogD (pH = 7.4): 3.6400907
• Log P: 3.6545813
• 摩尔折射率: 116.2183 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6