N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 402547
• 分子式: C23H29N3O2S2
• 平均质量: 443.62526
• 单一同位素质量: 443.17011918
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1sc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1N(C)C)SC
• InChI: InChI=1S/C23H29N3O2S2/c1-16-7-10-21(30-16)23(27)26(11-6-12-28-4)15-18-13-17-8-9-19(29-5)14-20(17)24-22(18)25(2)3/h7-10,13-14H,6,11-12,15H2,1-5H3
• InChIKey: ITZDWBQLGLZPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8933487
• LogD (pH = 7.4): 5.053322
• Log P: 5.055811
• 摩尔折射率: 128.8198 cm^3
• 极化性: 49.393677 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.08
• LOG S: -5.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6