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

• ChemBase编号: 590205
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S1(=O)(=O)N(CC(=O)NCCc2ccc(cc2)OC)CCOC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H20N2O5S/c1-20-13-4-2-12(3-5-13)6-7-15-14(17)10-16-8-9-21-11-22(16,18)19/h2-5H,6-11H2,1H3,(H,15,17)
• InChIKey: VJJBPAQKNODPAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.312103 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.88962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44733778
• LogD (pH = 7.4): -0.4473378
• Log P: -0.44733778
• 摩尔折射率: 80.9368 cm^3

Provided by Chembridge

• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.46