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

• ChemBase编号: 753860
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(nc(on1)CNC(=O)c1sc(cc1)C1OCCC1)c1ncccn1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H15N5O3S/c22-16(12-5-4-11(25-12)10-3-1-8-23-10)19-9-13-20-15(21-24-13)14-17-6-2-7-18-14/h2,4-7,10H,1,3,8-9H2,(H,19,22)
• InChIKey: NUFWJXRBECBGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4283285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1598427
• LogD (pH = 7.4): 2.1598423
• Log P: 2.1598427
• 摩尔折射率: 112.3914 cm^3
• 极化性: 33.69448 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5