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

• ChemBase编号: 645995
• 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(cc(cc2)C)OC)CCOC1
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C13H19NO5S/c1-11-3-4-12(13(9-11)17-2)19-8-6-14-5-7-18-10-20(14,15)16/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: UHTVJLWMGDLLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(2-methoxy-4-methylphenoxy)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): 0.80228215
• LogD (pH = 7.4): 0.80228215
• Log P: 0.80228215
• 摩尔折射率: 74.3591 cm^3
• 极化性: 29.848614 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: 1.12
• LOG S: -1.88
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5