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

• ChemBase编号: 632428
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: S1(=O)(=O)N(CCOc2c(CC)cccc2)CCOC1
• Canonical SMILES: CCc1ccccc1OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C13H19NO4S/c1-2-12-5-3-4-6-13(12)18-10-8-14-7-9-17-11-19(14,15)16/h3-6H,2,7-11H2,1H3
• InChIKey: QKSFUFKXWUWISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethylphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(2-ethylphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(2-ethylphenoxy)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): 1.4045221
• LogD (pH = 7.4): 1.4045221
• Log P: 1.4045221
• 摩尔折射率: 72.4969 cm^3
• 极化性: 29.132372 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: 1.83
• LOG S: -2.56
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5