N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 433872
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)Cc1cscc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1cscc1)C1CC1)N(C)C
• InChI: InChI=1S/C22H25N3OS/c1-15-4-5-17-12-18(22(24(2)3)23-20(17)10-15)13-25(19-6-7-19)21(26)11-16-8-9-27-14-16/h4-5,8-10,12,14,19H,6-7,11,13H2,1-3H3
• InChIKey: HBFAFRVFLRWTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0265927
• LogD (pH = 7.4): 4.5803404
• Log P: 4.595461
• 摩尔折射率: 111.6154 cm^3
• 极化性: 43.29911 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5