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

• ChemBase编号: 674156
• 分子式: C13H16N2O4S
• 平均质量: 296.34214
• 单一同位素质量: 296.083078
• SMILES: S1(=O)(=O)N(CC2ON=C(C2)c2ccccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1CC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C13H16N2O4S/c16-20(17)10-18-7-6-15(20)9-12-8-13(14-19-12)11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: WMMJKWKKWJWRSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042915
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53971064
• LogD (pH = 7.4): 0.5473025
• Log P: 0.5474001
• 摩尔折射率: 72.9088 cm^3
• 极化性: 29.239912 Å^3
• 极化表面积: 68.2 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: 0.37
• LOG S: -1.87
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 3