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

• ChemBase编号: 639882
• 分子式: C14H21NO5S
• 平均质量: 315.38524
• 单一同位素质量: 315.11404378
• SMILES: S1(=O)(=O)N(CCOc2ccc(cc2)OCCC)CCOC1
• Canonical SMILES: CCCOc1ccc(cc1)OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H21NO5S/c1-2-9-19-13-3-5-14(6-4-13)20-11-8-15-7-10-18-12-21(15,16)17/h3-6H,2,7-12H2,1H3
• InChIKey: QYDSVJODMZVSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-propoxyphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(4-propoxyphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(4-propoxyphenoxy)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): 1.1681911
• LogD (pH = 7.4): 1.1681911
• Log P: 1.1681911
• 摩尔折射率: 78.5905 cm^3
• 极化性: 31.749363 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.8
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7