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

• ChemBase编号: 687337
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1[nH]c2c(c1)scc2)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc2c([nH]1)ccs2)C)C
• InChI: InChI=1S/C15H18N4O2S/c1-8(2)6-13-18-15(21-19-13)9(3)16-14(20)11-7-12-10(17-11)4-5-22-12/h4-5,7-9,17H,6H2,1-3H3,(H,16,20)
• InChIKey: QLFSOPNYQVOFAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.836261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9659982
• LogD (pH = 7.4): 2.964652
• Log P: 2.9660156
• 摩尔折射率: 85.3375 cm^3
• 极化性: 32.712902 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.09
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5