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

• ChemBase编号: 532660
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c(onc1C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C13H18N4O2/c1-9-12(10(2)19-15-9)13(18)16(3)6-5-11-7-14-17(4)8-11/h7-8H,5-6H2,1-4H3
• InChIKey: ORDAPEZJNJZRET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40759826
• LogD (pH = 7.4): 0.4077081
• Log P: 0.4077095
• 摩尔折射率: 84.384 cm^3
• 极化性: 26.416283 Å^3
• 极化表面积: 64.16 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: 0
• Log P: -0.64
• LOG S: -1.88
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4