4-{2-[3-(propan-2-yloxy)phenoxy]ethyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 747065
• 分子式: C14H21NO5S
• 平均质量: 315.38524
• 单一同位素质量: 315.11404378
• SMILES: S1(=O)(=O)N(CCOc2cc(OC(C)C)ccc2)CCOC1
• Canonical SMILES: CC(Oc1cccc(c1)OCCN1CCOCS1(=O)=O)C
• InChI: InChI=1S/C14H21NO5S/c1-12(2)20-14-5-3-4-13(10-14)19-9-7-15-6-8-18-11-21(15,16)17/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: NQSNVMBDIGIXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(propan-2-yloxy)phenoxy]ethyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(3-isopropoxyphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(3-isopropoxyphenoxy)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): 1.0622437
• LogD (pH = 7.4): 1.0622437
• Log P: 1.0622437
• 摩尔折射率: 78.4853 cm^3
• 极化性: 31.750113 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.74
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6