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

• ChemBase编号: 536245
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)[C@@H]1NCCC1
• Canonical SMILES: O=C([C@H]1CCCN1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C13H16N4O2S/c18-13(10-4-1-5-14-10)15-8-11-16-12(19-17-11)7-9-3-2-6-20-9/h2-3,6,10,14H,1,4-5,7-8H2,(H,15,18)/t10-/m1/s1
• InChIKey: WQJLFLVRLZGPGG-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 12.24207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.090679
• LogD (pH = 7.4): -1.1318091
• Log P: 1.2309009
• 摩尔折射率: 75.5751 cm^3
• 极化性: 28.580467 Å^3
• 极化表面积: 80.05 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: 2
• Log P: -0.01
• LOG S: -2.63
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5