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

• ChemBase编号: 527603
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C13H18N4O2/c1-8(2)11-5-10(16-19-11)13(18)17(4)7-12-14-6-9(3)15-12/h5-6,8H,7H2,1-4H3,(H,14,15)
• InChIKey: IGXLEYIFBSUEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2909376
• LogD (pH = 7.4): 0.90002644
• Log P: 0.9192302
• 摩尔折射率: 71.631 cm^3
• 极化性: 26.505505 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4