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

• ChemBase编号: 439546
• 分子式: C13H19NO5S
• 平均质量: 301.35866
• 单一同位素质量: 301.09839371
• SMILES: S1(=O)(=O)N(CCOc2c(OCC)cccc2)CCOC1
• Canonical SMILES: CCOc1ccccc1OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C13H19NO5S/c1-2-18-12-5-3-4-6-13(12)19-10-8-14-7-9-17-11-20(14,15)16/h3-6H,2,7-11H2,1H3
• InChIKey: HJHQWKPMOMEPCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042923
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6456687
• LogD (pH = 7.4): 0.6456687
• Log P: 0.6456687
• 摩尔折射率: 74.0665 cm^3
• 极化性: 29.922268 Å^3
• 极化表面积: 65.07 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: 0
• Log P: 1.19
• LOG S: -1.84
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6