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

• ChemBase编号: 475505
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc2c([nH]1)ccs2)CC
• InChI: InChI=1S/C14H16N4O3S/c1-3-18(7-13-16-12(8-20-2)17-21-13)14(19)10-6-11-9(15-10)4-5-22-11/h4-6,15H,3,7-8H2,1-2H3
• InChIKey: OOCHDIMBHKKLBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.801301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4201623
• LogD (pH = 7.4): 1.4187034
• Log P: 1.4201809
• 摩尔折射率: 83.1658 cm^3
• 极化性: 31.680115 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.23
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6