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

• ChemBase编号: 471537
• 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)c1cnccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H17N5O2S/c23-17(14-6-5-13(25-14)12-4-2-8-19-12)20-10-15-21-16(22-24-15)11-3-1-7-18-9-11/h1,3,5-7,9,12,19H,2,4,8,10H2,(H,20,23)
• InChIKey: YJZZEHMJYMCDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4079701
• LogD (pH = 7.4): -0.16597451
• Log P: 1.8651983
• 摩尔折射率: 104.9762 cm^3
• 极化性: 35.959175 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: 0.51
• LOG S: -2.22
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5