5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 324994
• 分子式: C16H13NO3S
• 平均质量: 299.34432
• 单一同位素质量: 299.06161428
• SMILES: n1c(c2sc(cc2)C(=O)O)c(cc2c1c(ccc2)C)CO
• Canonical SMILES: OCc1cc2cccc(c2nc1c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C16H13NO3S/c1-9-3-2-4-10-7-11(8-18)15(17-14(9)10)12-5-6-13(21-12)16(19)20/h2-7,18H,8H2,1H3,(H,19,20)
• InChIKey: SSEOKWCDOPLGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3608878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3184141
• LogD (pH = 7.4): 0.056656964
• Log P: 3.239759
• 摩尔折射率: 80.5308 cm^3
• 极化性: 33.126595 Å^3
• 极化表面积: 70.42 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.83
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3