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

• ChemBase编号: 760945
• 分子式: C12H17NO5S
• 平均质量: 287.33208
• 单一同位素质量: 287.08274365
• SMILES: S1(=O)(=O)N(CCOc2cc(OC)ccc2)CCOC1
• Canonical SMILES: COc1cccc(c1)OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H17NO5S/c1-16-11-3-2-4-12(9-11)18-8-6-13-5-7-17-10-19(13,14)15/h2-4,9H,5-8,10H2,1H3
• InChIKey: LYSVRQOYNYWQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(3-methoxyphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(3-methoxyphenoxy)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): 0.28886074
• LogD (pH = 7.4): 0.28886074
• Log P: 0.28886074
• 摩尔折射率: 69.3179 cm^3
• 极化性: 28.093382 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.76
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5