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

• ChemBase编号: 604614
• 分子式: C16H17N3O6
• 平均质量: 347.32268
• 单一同位素质量: 347.11173528
• SMILES: n1c(noc1CN1C(=O)CC(C1)C(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H17N3O6/c1-23-11-4-3-9(5-12(11)24-2)15-17-13(25-18-15)8-19-7-10(16(21)22)6-14(19)20/h3-5,10H,6-8H2,1-2H3,(H,21,22)
• InChIKey: WJYGBMHOJYFBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0849395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6681135
• LogD (pH = 7.4): -2.3701918
• Log P: 0.76044744
• 摩尔折射率: 96.1337 cm^3
• 极化性: 32.94123 Å^3
• 极化表面积: 114.99 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: 8
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 6