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

• ChemBase编号: 688321
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H15N3O4/c1-2-12-16-14(22-17-12)9-4-3-5-11(6-9)18-8-10(15(20)21)7-13(18)19/h3-6,10H,2,7-8H2,1H3,(H,20,21)
• InChIKey: BBDRUGTYSVVSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1779203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42897043
• LogD (pH = 7.4): -1.2987773
• Log P: 1.768938
• 摩尔折射率: 87.9871 cm^3
• 极化性: 29.578125 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: 2.09
• LOG S: -3.18
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4