1-cyclopentyl-5-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 793070
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1c(onc1CNC(=O)C1CN(C(=O)C1)C1CCCC1)c1sccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H20N4O3S/c22-15-8-11(10-21(15)12-4-1-2-5-12)16(23)18-9-14-19-17(24-20-14)13-6-3-7-25-13/h3,6-7,11-12H,1-2,4-5,8-10H2,(H,18,23)
• InChIKey: CRVMCYIOGMEYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5096653
• LogD (pH = 7.4): 1.5096638
• Log P: 1.5096654
• 摩尔折射率: 103.1035 cm^3
• 极化性: 35.694115 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: 1.16
• LOG S: -2.82
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5