2-{4-[(1,1-dioxo-1λ6-thian-3-yl)methyl]phenoxy}-N-methylacetamide

• ChemBase编号: 406969
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: S1(=O)(=O)CC(Cc2ccc(OCC(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)COc1ccc(cc1)CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C15H21NO4S/c1-16-15(17)10-20-14-6-4-12(5-7-14)9-13-3-2-8-21(18,19)11-13/h4-7,13H,2-3,8-11H2,1H3,(H,16,17)
• InChIKey: WFRBAHACDATFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]phenoxy}-N-methylacetamide
• IUPAC传统名: 2-{4-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]phenoxy}-N-methylacetamide
• 别名: 2-{4-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]phenoxy}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.084625
• 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: 32.25871 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