N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 392775
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(noc1CNC(=O)c1sc(cc1)C1NCCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O2S/c23-17(14-7-6-13(25-14)11-5-3-9-18-11)20-10-15-21-16(22-24-15)12-4-1-2-8-19-12/h1-2,4,6-8,11,18H,3,5,9-10H2,(H,20,23)
• InChIKey: AEFHRDKYTKAMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.499193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.015081
• LogD (pH = 7.4): 0.22121193
• Log P: 2.2523115
• 摩尔折射率: 104.6042 cm^3
• 极化性: 35.96705 Å^3
• 极化表面积: 92.94 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: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5