2-(2,2-dimethylpropanamido)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-methylthiophene-3-carboxamide

• ChemBase编号: 681352
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: c1(c(C(=O)N[C@@H](CC(C)C)CO)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(sc1NC(=O)C(C)(C)C)C)CC(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-10(2)7-12(9-20)18-14(21)13-8-11(3)23-15(13)19-16(22)17(4,5)6/h8,10,12,20H,7,9H2,1-6H3,(H,18,21)(H,19,22)/t12-/m0/s1
• InChIKey: ZUVZYWYMCKNEMC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-methylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.364613
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.3076854
• LogD (pH = 7.4): 4.3072433
• Log P: 4.307691
• 摩尔折射率: 94.3052 cm^3
• 极化性: 35.700325 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.28
• LOG S: -4.49
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7