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

• ChemBase编号: 482972
• 分子式: C15H12N2OS
• 平均质量: 268.33358
• 单一同位素质量: 268.06703401
• SMILES: c1(cc(sc1)C(=O)N)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: NC(=O)c1scc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C15H12N2OS/c1-9-4-5-11(12-3-2-6-17-14(9)12)10-7-13(15(16)18)19-8-10/h2-8H,1H3,(H2,16,18)
• InChIKey: ZMKYRADUBWLCHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769633
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0230181
• LogD (pH = 7.4): 3.0546489
• Log P: 3.055069
• 摩尔折射率: 76.125 cm^3
• 极化性: 31.192347 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.5
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2