2-(2,2-dimethylpropanamido)-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide

• ChemBase编号: 582880
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(cc(s1)C)C(=O)NCCc1nc[nH]c1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1cc(sc1NC(=O)C(C)(C)C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H22N4O2S/c1-10-7-12(14(23-10)20-15(22)16(2,3)4)13(21)18-6-5-11-8-17-9-19-11/h7-9H,5-6H2,1-4H3,(H,17,19)(H,18,21)(H,20,22)
• InChIKey: GIWXXCKNOWZSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.364858
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4624913
• LogD (pH = 7.4): 3.1991224
• Log P: 3.2515955
• 摩尔折射率: 91.6651 cm^3
• 极化性: 34.135323 Å^3
• 极化表面积: 86.88 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: 2.0
• LOG S: -3.35
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6