4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 773832
• 分子式: C14H15FN2O4S
• 平均质量: 326.3433032
• 单一同位素质量: 326.07365619
• SMILES: S1(=O)(=O)N(Cc2nc(oc2C)c2cc(F)ccc2)CCOC1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H15FN2O4S/c1-10-13(8-17-5-6-20-9-22(17,18)19)16-14(21-10)11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-9H2,1H3
• InChIKey: QTALRDKCHOKGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9173484
• LogD (pH = 7.4): 0.91735226
• Log P: 0.9173523
• 摩尔折射率: 87.57 cm^3
• 极化性: 30.7767 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.58
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3