2-(2-chlorophenyl)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]acetic acid

• ChemBase编号: 525703
• 分子式: C18H13ClN2O4
• 平均质量: 356.75982
• 单一同位素质量: 356.05638459
• SMILES: c1(C(=O)NC(c2c(Cl)cccc2)C(=O)O)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC(c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C18H13ClN2O4/c19-13-7-3-1-6-11(13)16(18(24)25)21-17(23)12-9-15(22)20-14-8-4-2-5-10(12)14/h1-9,16H,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: YWSRQLLXVAOFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]acetic acid
• IUPAC传统名: (2-chlorophenyl)[(2-oxo-1H-quinolin-4-yl)formamido]acetic acid
• 别名: (2-chlorophenyl){[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4541976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48773992
• LogD (pH = 7.4): -0.86515546
• Log P: 2.5234203
• 摩尔折射率: 93.2446 cm^3
• 极化性: 34.909378 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4