2-{[(4-acetylphenyl)methyl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 504442
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N(C(C(=O)NC)C)(Cc1ccc(C(=O)C)cc1)C
• Canonical SMILES: CNC(=O)C(N(Cc1ccc(cc1)C(=O)C)C)C
• InChI: InChI=1S/C14H20N2O2/c1-10(14(18)15-3)16(4)9-12-5-7-13(8-6-12)11(2)17/h5-8,10H,9H2,1-4H3,(H,15,18)
• InChIKey: FURUQYQITIJGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-acetylphenyl)methyl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 2-{[(4-acetylphenyl)methyl](methyl)amino}-N-methylpropanamide
• 别名: 2-[(4-acetylbenzyl)(methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.295803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19505651
• LogD (pH = 7.4): 0.87199676
• Log P: 0.9357711
• 摩尔折射率: 72.3009 cm^3
• 极化性: 27.841305 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5