2-(2,2-dimethylpropanamido)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 603816
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(c(C(=O)NCC2OCCC2)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)NCC1CCCO1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H24N2O3S/c1-10-8-12(13(19)17-9-11-6-5-7-21-11)14(22-10)18-15(20)16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: HOIUSQGHVYQKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-(tetrahydrofuran-2-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.365271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.745691
• LogD (pH = 7.4): 3.74525
• Log P: 3.7456968
• 摩尔折射率: 88.1752 cm^3
• 极化性: 33.220295 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.72
• LOG S: -3.89
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5