3-(4-chlorophenyl)-4-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]butanoic acid

• ChemBase编号: 479142
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H19ClN2O4/c1-10-7-15(18(25)21-11(10)2)17(24)20-9-13(8-16(22)23)12-3-5-14(19)6-4-12/h3-7,13H,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: JLEMRCOMIJTVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-4-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]butanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-4-[(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]butanoic acid
• 别名: 3-(4-chlorophenyl)-4-{[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.098322
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15740114
• LogD (pH = 7.4): -1.5273407
• Log P: 1.5727512
• 摩尔折射率: 95.85 cm^3
• 极化性: 36.068756 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 6