5-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)thiophene-2-carboxylic acid

• ChemBase编号: 775413
• 分子式: C15H11NO3S
• 平均质量: 285.31774
• 单一同位素质量: 285.04596422
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C15H11NO3S/c1-8-9-4-2-3-5-10(9)16-14(17)13(8)11-6-7-12(20-11)15(18)19/h2-7H,1H3,(H,16,17)(H,18,19)
• InChIKey: NEWBJWJESLZBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(4-methyl-2-oxo-1H-quinolin-3-yl)thiophene-2-carboxylic acid
• 别名: 5-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3265643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.109909
• LogD (pH = 7.4): -0.15281051
• Log P: 3.2675285
• 摩尔折射率: 77.9435 cm^3
• 极化性: 28.684929 Å^3
• 极化表面积: 66.4 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.18
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2