2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 372629
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(c(cc(s1)C)C(=O)NCCN1C(=O)NCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1cc(sc1NC(=O)C(C)(C)C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C16H24N4O3S/c1-10-9-11(13(24-10)19-14(22)16(2,3)4)12(21)17-5-7-20-8-6-18-15(20)23/h9H,5-8H2,1-4H3,(H,17,21)(H,18,23)(H,19,22)
• InChIKey: SNALCFQWYONTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.364895
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2912464
• LogD (pH = 7.4): 2.290805
• Log P: 2.2912521
• 摩尔折射率: 93.8152 cm^3
• 极化性: 34.923485 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.09
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6