4-[3-(4-fluorophenoxy)propyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 713622
• 分子式: C12H16FNO4S
• 平均质量: 289.3231432
• 单一同位素质量: 289.07840722
• SMILES: S1(=O)(=O)N(CCOC1)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H16FNO4S/c13-11-2-4-12(5-3-11)18-8-1-6-14-7-9-17-10-19(14,15)16/h2-5H,1,6-10H2
• InChIKey: IYTSUQANEYXJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxy)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[3-(4-fluorophenoxy)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[3-(4-fluorophenoxy)propyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6491937
• LogD (pH = 7.4): 0.6491937
• Log P: 0.6491937
• 摩尔折射率: 67.9365 cm^3
• 极化性: 27.130781 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: 1.3
• LOG S: -2.29
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5