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

• ChemBase编号: 598284
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: c1(nc(on1)CCNC(=O)c1[nH]c2c(c1)scc2)c1ncccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H13N5O2S/c22-16(12-9-13-10(19-12)5-8-24-13)18-7-4-14-20-15(21-23-14)11-3-1-2-6-17-11/h1-3,5-6,8-9,19H,4,7H2,(H,18,22)
• InChIKey: HCCDLDBDULDQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[2-(3-pyridin-2-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: 9.852767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2518291
• LogD (pH = 7.4): 2.250533
• Log P: 2.2518458
• 摩尔折射率: 100.0243 cm^3
• 极化性: 34.809216 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: 1.82
• LOG S: -3.22
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5