4-[(2,5-difluorophenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 623898
• 分子式: C10H11F2NO3S
• 平均质量: 263.2610464
• 单一同位素质量: 263.04277066
• SMILES: S1(=O)(=O)N(Cc2c(ccc(c2)F)F)CCOC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOCS1(=O)=O)F
• InChI: InChI=1S/C10H11F2NO3S/c11-9-1-2-10(12)8(5-9)6-13-3-4-16-7-17(13,14)15/h1-2,5H,3-4,6-7H2
• InChIKey: GDBIOTXDGJFFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-difluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2,5-difluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(2,5-difluorobenzyl)-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): 0.8123594
• LogD (pH = 7.4): 0.8123594
• Log P: 0.8123594
• 摩尔折射率: 57.3479 cm^3
• 极化性: 22.56332 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: 0.95
• LOG S: -1.83
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2