N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 553745
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: n1c(noc1CCNC(=O)c1[nH]c2c(c1)scc2)c1cnccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H13N5O2S/c22-16(12-8-13-11(19-12)4-7-24-13)18-6-3-14-20-15(21-23-14)10-2-1-5-17-9-10/h1-2,4-5,7-9,19H,3,6H2,(H,18,22)
• InChIKey: PUVNBNBSIZCHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.852768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8589301
• LogD (pH = 7.4): 1.8633465
• Log P: 1.8647326
• 摩尔折射率: 100.3963 cm^3
• 极化性: 34.80126 Å^3
• 极化表面积: 96.7 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: 4.04
• LOG S: -5.12
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5