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

• ChemBase编号: 687603
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1OCCC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCCO1
• InChI: InChI=1S/C14H16FN3O2/c1-19-13-4-3-10(7-12(13)15)14-11(8-16-17-14)9-18-5-2-6-20-18/h3-4,7-8H,2,5-6,9H2,1H3,(H,16,17)
• InChIKey: HHWJCZUSAKPIJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7383013
• LogD (pH = 7.4): 1.7384311
• Log P: 1.7384328
• 摩尔折射率: 73.5805 cm^3
• 极化性: 29.109324 Å^3
• 极化表面积: 50.38 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.5
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3