5-{[(2,6-dimethylquinolin-4-yl)formamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 861215
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c1(sc(cc1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C18H16N2O3S/c1-10-3-5-15-13(7-10)14(8-11(2)20-15)17(21)19-9-12-4-6-16(24-12)18(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: WDTZUVQSHZXOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-dimethylquinolin-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(2,6-dimethylquinolin-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(2,6-dimethyl-4-quinolinyl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.152487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.130375
• LogD (pH = 7.4): -0.13920777
• Log P: 2.4372516
• 摩尔折射率: 92.1299 cm^3
• 极化性: 35.741657 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.52
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4