2-(dimethylamino)-N-[2-(ethanesulfonyl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 795230
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(CCNC(=O)C(c1cc(ccc1)C)N(C)C)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-5-21(19,20)10-9-16-15(18)14(17(3)4)13-8-6-7-12(2)11-13/h6-8,11,14H,5,9-10H2,1-4H3,(H,16,18)
• InChIKey: WEVQRLKVMRBJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(ethanesulfonyl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(ethanesulfonyl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(ethylsulfonyl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.225925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13418224
• LogD (pH = 7.4): 0.70792603
• Log P: 0.7234267
• 摩尔折射率: 84.9237 cm^3
• 极化性: 33.73398 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.44
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7