2-(dimethylamino)-N-[2-(ethanesulfonyl)ethyl]-2-(2-fluorophenyl)acetamide

• ChemBase编号: 602782
• 分子式: C14H21FN2O3S
• 平均质量: 316.3915432
• 单一同位素质量: 316.12569176
• SMILES: S(=O)(=O)(CCNC(=O)C(c1c(F)cccc1)N(C)C)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C14H21FN2O3S/c1-4-21(19,20)10-9-16-14(18)13(17(2)3)11-7-5-6-8-12(11)15/h5-8,13H,4,9-10H2,1-3H3,(H,16,18)
• InChIKey: MZWUPRRLMDLEGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2672514
• LogD (pH = 7.4): 0.3515197
• Log P: 0.35270727
• 摩尔折射率: 80.0989 cm^3
• 极化性: 31.68096 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: 0.71
• LOG S: -2.11
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7