N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 506463
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C14H20N4O2/c1-9(2)5-11-6-12(20-17-11)14(19)18(4)8-13-15-7-10(3)16-13/h6-7,9H,5,8H2,1-4H3,(H,15,16)
• InChIKey: XWRGQFGBUAOCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30152935
• LogD (pH = 7.4): 0.9106147
• Log P: 0.9298183
• 摩尔折射率: 76.1032 cm^3
• 极化性: 28.334877 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.5
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5