N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)acetamide

• ChemBase编号: 791933
• 分子式: C13H17ClN2O4S
• 平均质量: 332.80308
• 单一同位素质量: 332.05975571
• SMILES: S1(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)CCOC1
• Canonical SMILES: O=C(CN1CCOCS1(=O)=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O4S/c14-12-3-1-11(2-4-12)5-6-15-13(17)9-16-7-8-20-10-21(16,18)19/h1-4H,5-10H2,(H,15,17)
• InChIKey: GVSCGUMRQFEWNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.275914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31437814
• LogD (pH = 7.4): 0.3143781
• Log P: 0.31437814
• 摩尔折射率: 79.2784 cm^3
• 极化性: 31.692657 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.97
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5