4-[(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide

• ChemBase编号: 694225
• 分子式: C12H16N2O4S
• 平均质量: 284.33144
• 单一同位素质量: 284.083078
• SMILES: S1(=O)(=O)N(Cc2ccc(C(=O)NC)cc2)CCOC1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H16N2O4S/c1-13-12(15)11-4-2-10(3-5-11)8-14-6-7-18-9-19(14,16)17/h2-5H,6-9H2,1H3,(H,13,15)
• InChIKey: ZRYZEVCORWBQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide
• 别名: 4-[(3,3-dioxido-1,3,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.848691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39872837
• LogD (pH = 7.4): -0.39872813
• Log P: -0.39872813
• 摩尔折射率: 70.8902 cm^3
• 极化性: 27.724531 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.28
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3