2-{2-[(1,1-dioxo-1λ6-thian-3-yl)methyl]phenoxy}-N-methylacetamide

• ChemBase编号: 616485
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: S1(=O)(=O)CC(Cc2c(OCC(=O)NC)cccc2)CCC1
• Canonical SMILES: CNC(=O)COc1ccccc1CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C15H21NO4S/c1-16-15(17)10-20-14-7-3-2-6-13(14)9-12-5-4-8-21(18,19)11-12/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,16,17)
• InChIKey: BBOGEMVVDQUTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]phenoxy}-N-methylacetamide
• IUPAC传统名: 2-{2-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]phenoxy}-N-methylacetamide
• 别名: 2-{2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]phenoxy}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.839451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5341638
• LogD (pH = 7.4): 0.5341638
• Log P: 0.5341638
• 摩尔折射率: 80.9433 cm^3
• 极化性: 32.258854 Å^3
• 极化表面积: 72.47 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: 0.6
• LOG S: -1.98
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5