N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 365070
• 分子式: C16H15ClN4O3
• 平均质量: 346.7683
• 单一同位素质量: 346.08326804
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1cc(on1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C16H15ClN4O3/c1-9-12(16(23)20-19-9)7-15(22)18-8-10-6-14(24-21-10)11-4-2-3-5-13(11)17/h2-6H,7-8H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: HCRWIROBVDUZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.56
• LOG S: -3.06
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 100.154 cm^3
• 极化性: 34.658623 Å^3
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.918545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6720607
• LogD (pH = 7.4): 0.56645775
• Log P: 0.67361563