4-{[3-(4-fluorophenoxy)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 509382
• 分子式: C16H16FNO4S
• 平均质量: 337.3659432
• 单一同位素质量: 337.07840722
• SMILES: S1(=O)(=O)N(Cc2cc(Oc3ccc(F)cc3)ccc2)CCOC1
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C16H16FNO4S/c17-14-4-6-15(7-5-14)22-16-3-1-2-13(10-16)11-18-8-9-21-12-23(18,19)20/h1-7,10H,8-9,11-12H2
• InChIKey: ZWOODYUXXCBZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1699445
• LogD (pH = 7.4): 2.1699445
• Log P: 2.1699445
• 摩尔折射率: 83.3723 cm^3
• 极化性: 33.018326 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.96
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4