4-(8-methoxy-2-methylquinolin-5-yl)thiophene-2-carboxamide

• ChemBase编号: 519340
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: c1(cc(sc1)C(=O)N)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1csc(c1)C(=O)N
• InChI: InChI=1S/C16H14N2O2S/c1-9-3-4-12-11(5-6-13(20-2)15(12)18-9)10-7-14(16(17)19)21-8-10/h3-8H,1-2H3,(H2,17,19)
• InChIKey: RUWZNZKDTSHGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2-methylquinolin-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 4-(8-methoxy-2-methylquinolin-5-yl)thiophene-2-carboxamide
• 别名: 4-(8-methoxy-2-methylquinolin-5-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.772649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5125802
• LogD (pH = 7.4): 2.5153117
• Log P: 2.5153463
• 摩尔折射率: 82.1385 cm^3
• 极化性: 33.686836 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3