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

• ChemBase编号: 643741
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H13N3O4/c18-12-6-10(14(19)20)7-17(12)8-11-15-16-13(21-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,19,20)
• InChIKey: KDHQHGONBUBNFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 83.2073 cm^3
• 极化性: 27.83713 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.1565466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5333253
• LogD (pH = 7.4): -3.2359788
• Log P: -0.17343171

Provided by Chembridge

• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.43