4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 660248
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: S1(=O)(=O)N(Cc2c(n3nccc3)cccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1ccccc1n1cccn1
• InChI: InChI=1S/C13H15N3O3S/c17-20(18)11-19-9-8-15(20)10-12-4-1-2-5-13(12)16-7-3-6-14-16/h1-7H,8-11H2
• InChIKey: WUOHWDKGILFXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[2-(pyrazol-1-yl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(1H-pyrazol-1-yl)benzyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61271733
• LogD (pH = 7.4): 0.6127733
• Log P: 0.612774
• 摩尔折射率: 75.2768 cm^3
• 极化性: 30.06344 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3