2-(dimethylamino)-N-(2-methanesulfonylethyl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 531373
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(CCNC(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCS(=O)(=O)C)C
• InChI: InChI=1S/C14H22N2O3S/c1-11-7-5-6-8-12(11)13(16(2)3)14(17)15-9-10-20(4,18)19/h5-8,13H,9-10H2,1-4H3,(H,15,17)
• InChIKey: VPQIFQCCNLAZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methanesulfonylethyl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methanesulfonylethyl)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(methylsulfonyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.17139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40808198
• LogD (pH = 7.4): 0.19729768
• Log P: 0.21442956
• 摩尔折射率: 80.2581 cm^3
• 极化性: 31.896046 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.88
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6