N-benzyl-2-(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)acetamide

• ChemBase编号: 463559
• 分子式: C12H16N2O4S
• 平均质量: 284.33144
• 单一同位素质量: 284.083078
• SMILES: S1(=O)(=O)N(CC(=O)NCc2ccccc2)CCOC1
• Canonical SMILES: O=C(CN1CCOCS1(=O)=O)NCc1ccccc1
• InChI: InChI=1S/C12H16N2O4S/c15-12(13-8-11-4-2-1-3-5-11)9-14-6-7-18-10-19(14,16)17/h1-5H,6-10H2,(H,13,15)
• InChIKey: RETQKGSJXIMBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)acetamide
• IUPAC传统名: N-benzyl-2-(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)acetamide
• 别名: N-benzyl-2-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.5783277
• LogD (pH = 7.4): -0.5783277
• Log P: -0.5783277
• 摩尔折射率: 69.7186 cm^3
• 极化性: 27.933624 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.790354
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -0.16
• LOG S: -1.65
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4