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

• ChemBase编号: 371576
• 分子式: C12H12N4O3S
• 平均质量: 292.31368
• 单一同位素质量: 292.06301126
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCCOc1nonc1C
• InChI: InChI=1S/C12H12N4O3S/c1-7-12(16-19-15-7)18-4-3-13-11(17)9-6-10-8(14-9)2-5-20-10/h2,5-6,14H,3-4H2,1H3,(H,13,17)
• InChIKey: BXKGXURDOKHTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.850242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91157883
• LogD (pH = 7.4): 0.9102472
• Log P: 0.91159594
• 摩尔折射率: 73.7148 cm^3
• 极化性: 27.945461 Å^3
• 极化表面积: 93.04 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: 3.06
• LOG S: -3.95
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5