2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 594421
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-9-7-11(13(24-9)18-15(22)16(3,4)5)14(21)20(6)8-12-17-10(2)23-19-12/h7H,8H2,1-6H3,(H,18,22)
• InChIKey: FQUNNAZUVQCQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.359072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.614745
• LogD (pH = 7.4): 3.6142905
• Log P: 3.6147509
• 摩尔折射率: 93.9973 cm^3
• 极化性: 34.26153 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 2.26
• LOG S: -3.69
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5