4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 451982
• 分子式: C12H13N3O4S
• 平均质量: 295.31432
• 单一同位素质量: 295.06267691
• SMILES: S1(=O)(=O)N(Cc2nc(on2)c2ccccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N3O4S/c16-20(17)9-18-7-6-15(20)8-11-13-12(19-14-11)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: BIYNQTNPFSYNAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042503
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2103723
• LogD (pH = 7.4): 1.2103723
• Log P: 1.2103723
• 摩尔折射率: 82.1435 cm^3
• 极化性: 28.44572 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.6
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3