1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 451658
• 分子式: C14H13N3O5
• 平均质量: 303.27012
• 单一同位素质量: 303.08552053
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c2nnc(o2)C)c(cc1)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)c1nnc(o1)C)O
• InChI: InChI=1S/C14H13N3O5/c1-7-15-16-13(22-7)10-5-9(2-3-11(10)18)17-6-8(14(20)21)4-12(17)19/h2-3,5,8,18H,4,6H2,1H3,(H,20,21)
• InChIKey: XZUOKZNOLBJCTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0272355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9790665
• LogD (pH = 7.4): -3.7817478
• Log P: -0.49361342
• 摩尔折射率: 85.4669 cm^3
• 极化性: 28.417095 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.42
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 3