2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine

• ChemBase编号: 513778
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1OCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCO1
• InChI: InChI=1S/C16H21N3O4/c1-20-13-7-11(8-14(21-2)16(13)22-3)15-12(9-17-18-15)10-19-5-4-6-23-19/h7-9H,4-6,10H2,1-3H3,(H,17,18)
• InChIKey: AIVIMZQLCWYUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• IUPAC传统名: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-oxazolidine
• 别名: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}isoxazolidine

理论计算性质

JChem

• Acid pKa: 14.420527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2802664
• LogD (pH = 7.4): 1.2803867
• Log P: 1.2803882
• 摩尔折射率: 86.2905 cm^3
• 极化性: 34.492443 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.13
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3