4-[2-(benzyloxy)ethyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 634790
• 分子式: C12H17NO4S
• 平均质量: 271.33268
• 单一同位素质量: 271.08782903
• SMILES: S1(=O)(=O)N(CCOCc2ccccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1CCOCc1ccccc1
• InChI: InChI=1S/C12H17NO4S/c14-18(15)11-17-9-7-13(18)6-8-16-10-12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: FKZNOTMUCSPNPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47998
• LogD (pH = 7.4): 0.47998
• Log P: 0.47998
• 摩尔折射率: 67.9586 cm^3
• 极化性: 27.38484 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.31
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5