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

• ChemBase编号: 537289
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(onc1C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C12H16N4O2/c1-7-5-13-10(14-7)6-16(4)12(17)11-8(2)15-18-9(11)3/h5H,6H2,1-4H3,(H,13,14)
• InChIKey: KBNWEMMHQUVYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85106057
• LogD (pH = 7.4): -0.2419499
• Log P: -0.22274515
• 摩尔折射率: 67.5989 cm^3
• 极化性: 24.59742 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.66
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3