3-(4-methyl-2-oxo-1,2-dihydroquinolin-3-yl)benzoic acid

• ChemBase编号: 542776
• 分子式: C17H13NO3
• 平均质量: 279.29002
• 单一同位素质量: 279.08954328
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C17H13NO3/c1-10-13-7-2-3-8-14(13)18-16(19)15(10)11-5-4-6-12(9-11)17(20)21/h2-9H,1H3,(H,18,19)(H,20,21)
• InChIKey: YGUPNOSBDGDAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.974108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6878502
• LogD (pH = 7.4): 0.048473854
• Log P: 3.2222075
• 摩尔折射率: 81.2695 cm^3
• 极化性: 29.970804 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: 3.73
• LOG S: -4.42
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2