2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 612173
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S1(=O)(=O)CCN(CC(=O)NC(c2ccc(cc2)C)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H22N2O3S/c1-12-3-5-14(6-4-12)13(2)16-15(18)11-17-7-9-21(19,20)10-8-17/h3-6,13H,7-11H2,1-2H3,(H,16,18)
• InChIKey: WLNKLMJLEYRDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-(1,1-dioxidothiomorpholin-4-yl)-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.154135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3995931
• LogD (pH = 7.4): 0.39971098
• Log P: 0.39971256
• 摩尔折射率: 82.466 cm^3
• 极化性: 33.011936 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.45
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4