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

• ChemBase编号: 345681
• 分子式: C12H17NO5S
• 平均质量: 287.33208
• 单一同位素质量: 287.08274365
• SMILES: S1(=O)(=O)N(Cc2c(c(OC)ccc2)OC)CCOC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H17NO5S/c1-16-11-5-3-4-10(12(11)17-2)8-13-6-7-18-9-19(13,14)15/h3-5H,6-9H2,1-2H3
• InChIKey: RKGGMBVWRBZQKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21161298
• LogD (pH = 7.4): 0.21161298
• Log P: 0.21161298
• 摩尔折射率: 69.8415 cm^3
• 极化性: 28.090464 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.36
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4