N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 563265
• 分子式: C24H26N4O2S2
• 平均质量: 466.61884
• 单一同位素质量: 466.14971809
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1sccc1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CCN(C)C)c1cccs1
• InChI: InChI=1S/C24H26N4O2S2/c1-16-25-21(15-32-16)24(29)28(10-9-27(2)3)14-18-12-17-7-8-19(30-4)13-20(17)26-23(18)22-6-5-11-31-22/h5-8,11-13,15H,9-10,14H2,1-4H3
• InChIKey: BNUCPJZZOPVSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1374712
• LogD (pH = 7.4): 2.8938792
• Log P: 3.992271
• 摩尔折射率: 128.8772 cm^3
• 极化性: 51.776962 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6