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

• ChemBase编号: 502721
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H16N4O3/c1-9-12(10(2)18-17-9)7-15(20)16-8-11-6-14(22-19-11)13-4-3-5-21-13/h3-6H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: ROUCRXDRHVSWFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45772782
• LogD (pH = 7.4): 0.4607672
• Log P: 0.46080658
• 摩尔折射率: 80.4501 cm^3
• 极化性: 30.824013 Å^3
• 极化表面积: 96.95 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.78
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5