2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 632455
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(CC(=O)N(Cc2cn(nc2)c2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-17(14(2)24-20-13)9-18(23)21(3)11-15-10-19-22(12-15)16-7-5-4-6-8-16/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: ARSBLXBASRHOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7570933
• LogD (pH = 7.4): 1.7571712
• Log P: 1.7571721
• 摩尔折射率: 93.1387 cm^3
• 极化性: 35.074974 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5