N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 446683
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)nonc1C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1nonc1C
• InChI: InChI=1S/C16H17ClN4O3/c1-10-15(20-24-19-10)16(23)18-13-8-14(22)21(9-13)6-5-11-3-2-4-12(17)7-11/h2-4,7,13H,5-6,8-9H2,1H3,(H,18,23)
• InChIKey: KXXRQRPBAWINDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0144545
• LogD (pH = 7.4): 1.0144396
• Log P: 1.0144546
• 摩尔折射率: 88.8964 cm^3
• 极化性: 33.169807 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.53
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5