2-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase编号: 419316
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1OCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCCO1
• InChI: InChI=1S/C15H19N3O3/c1-19-12-4-5-13(14(8-12)20-2)15-11(9-16-17-15)10-18-6-3-7-21-18/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,16,17)
• InChIKey: OXWSHZDRJOGSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC传统名: 2-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• 别名: 2-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}isoxazolidine

理论计算性质

JChem

• Acid pKa: 14.287515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4379816
• LogD (pH = 7.4): 1.4380585
• Log P: 1.4380596
• 摩尔折射率: 79.8273 cm^3
• 极化性: 31.971352 Å^3
• 极化表面积: 59.61 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: 1
• Log P: 1.84
• LOG S: -1.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3