4-[(2,3-difluoro-4-methylphenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 648162
• 分子式: C11H13F2NO3S
• 平均质量: 277.2876264
• 单一同位素质量: 277.05842072
• SMILES: S1(=O)(=O)N(Cc2c(c(c(cc2)C)F)F)CCOC1
• Canonical SMILES: Cc1ccc(c(c1F)F)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C11H13F2NO3S/c1-8-2-3-9(11(13)10(8)12)6-14-4-5-17-7-18(14,15)16/h2-3H,4-7H2,1H3
• InChIKey: FUXVUQJSPGETPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(2,3-difluoro-4-methylbenzyl)-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3257807
• LogD (pH = 7.4): 1.3257807
• Log P: 1.3257807
• 摩尔折射率: 62.3891 cm^3
• 极化性: 24.299377 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.4
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2