2-(6-methyl-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid

• ChemBase编号: 189421
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)C)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)C
• InChI: InChI=1S/C18H15NO3/c1-11-7-8-15-13(9-11)17(12-5-3-2-4-6-12)14(10-16(20)21)18(22)19-15/h2-9H,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NAOPCRAIYGPGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
• IUPAC传统名: (6-methyl-2-oxo-4-phenyl-1H-quinolin-3-yl)acetic acid

登记号

• PubChem SID: 164245331
• PubChem CID: 788302

理论计算性质

• Acid pKa: 4.1954923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.740686
• LogD (pH = 7.4): 0.02712022
• Log P: 3.0636396
• 摩尔折射率: 94.4966 cm^3
• 极化性: 31.690466 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds