N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 600340
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C15H20N4O2S/c1-10-8-16-12(17-10)9-19(4)14(21)15(2,3)18-13(20)11-6-5-7-22-11/h5-8H,9H2,1-4H3,(H,16,17)(H,18,20)
• InChIKey: CFEPTDYBGNNGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.831322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2624381
• LogD (pH = 7.4): 0.8716914
• Log P: 0.8909062
• 摩尔折射率: 85.3163 cm^3
• 极化性: 32.314987 Å^3
• 极化表面积: 78.09 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: 0.92
• LOG S: -2.33
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5