1-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 574978
• 分子式: C14H12FN3O4
• 平均质量: 305.2611832
• 单一同位素质量: 305.0811841
• SMILES: n1c(noc1CN1C(=O)CC(C1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C14H12FN3O4/c15-10-3-1-8(2-4-10)13-16-11(22-17-13)7-18-6-9(14(20)21)5-12(18)19/h1-4,9H,5-7H2,(H,20,21)
• InChIKey: DQGPECFPYKSWHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.087678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12635632
• LogD (pH = 7.4): -1.8292625
• Log P: 1.2995864
• 摩尔折射率: 83.4237 cm^3
• 极化性: 27.61002 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.27
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4