2-(dimethylamino)-N-(2-acetamidoethyl)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 850296
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: c1(C(C(=O)NCCNC(=O)C)N(C)C)c(F)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C14H20FN3O2/c1-10(19)16-8-9-17-14(20)13(18(2)3)11-6-4-5-7-12(11)15/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: ARECSPFGPUDVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6239045
• LogD (pH = 7.4): 0.15699552
• Log P: 0.18588036
• 摩尔折射率: 74.7595 cm^3
• 极化性: 28.691505 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6