4-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 818916
• 分子式: C13H19NO6S
• 平均质量: 317.35806
• 单一同位素质量: 317.09330833
• SMILES: S1(=O)(=O)N(CCOc2c(OC)cccc2OC)CCOC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCS1(=O)=O)OC
• InChI: InChI=1S/C13H19NO6S/c1-17-11-4-3-5-12(18-2)13(11)20-9-7-14-6-8-19-10-21(14,15)16/h3-5H,6-10H2,1-2H3
• InChIKey: UDUFRXQTILFUSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042923
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13118948
• LogD (pH = 7.4): 0.13118948
• Log P: 0.13118948
• 摩尔折射率: 75.7811 cm^3
• 极化性: 30.648546 Å^3
• 极化表面积: 74.3 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.42
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6