N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 658281
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1([nH]c2c(c1)scc2)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C19H21N3O3S/c1-19(2,3)18(24)22-12-6-5-11(9-15(12)25-4)20-17(23)14-10-16-13(21-14)7-8-26-16/h5-10,21H,1-4H3,(H,20,23)(H,22,24)
• InChIKey: FXEPXBOZBZCSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.383153
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8499675
• LogD (pH = 7.4): 3.8460784
• Log P: 3.8500173
• 摩尔折射率: 104.474 cm^3
• 极化性: 39.71689 Å^3
• 极化表面积: 83.22 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: 3
• 质子供体: 3
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5