2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methanesulfonylethyl)acetamide

• ChemBase编号: 758512
• 分子式: C13H19FN2O3S
• 平均质量: 302.3649632
• 单一同位素质量: 302.1100417
• SMILES: S(=O)(=O)(CCNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCS(=O)(=O)C)C
• InChI: InChI=1S/C13H19FN2O3S/c1-16(2)12(10-5-4-6-11(14)9-10)13(17)15-7-8-20(3,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,15,17)
• InChIKey: VIFUOQKKEPUACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methanesulfonylethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methanesulfonylethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(methylsulfonyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.260742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45987403
• LogD (pH = 7.4): -0.16178879
• Log P: -0.1562899
• 摩尔折射率: 75.4333 cm^3
• 极化性: 29.852053 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: 0.18
• LOG S: -2.87
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6