2-(2-chlorophenyl)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid

• ChemBase编号: 495855
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: N(C(c1c(Cl)cccc1)C(=O)O)C(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H16ClN3O3/c1-10-11(2)22-16-9-12(7-8-15(16)21-10)18(24)23-17(19(25)26)13-5-3-4-6-14(13)20/h3-9,17H,1-2H3,(H,23,24)(H,25,26)
• InChIKey: KTPKBHBWWJZFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid
• IUPAC传统名: (2-chlorophenyl)[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid
• 别名: (2-chlorophenyl){[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2602584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42051336
• LogD (pH = 7.4): -0.78240496
• Log P: 2.4398642
• 摩尔折射率: 95.8558 cm^3
• 极化性: 38.079277 Å^3
• 极化表面积: 92.18 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.67
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 4