3-[2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamido]-N-methylpropanamide

• ChemBase编号: 859132
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C15H22FN3O2/c1-17-13(20)9-10-19(4)15(21)14(18(2)3)11-5-7-12(16)8-6-11/h5-8,14H,9-10H2,1-4H3,(H,17,20)
• InChIKey: LAHPIUYXFZVMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamido]-N-methylpropanamide
• IUPAC传统名: 3-[2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamido]-N-methylpropanamide
• 别名: N~3~-[(dimethylamino)(4-fluorophenyl)acetyl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.5290785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0482749
• LogD (pH = 7.4): 0.3557257
• Log P: 0.5194231
• 摩尔折射率: 79.7655 cm^3
• 极化性: 30.5246 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.39
• LOG S: -1.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6