N-{[4-(aminomethyl)phenyl]methyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 713108
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(C(=O)NCc2ccc(cc2)CN)N(C)C)cc(ccc1)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-14-5-4-6-17(11-14)18(22(2)3)19(23)21-13-16-9-7-15(12-20)8-10-16/h4-11,18H,12-13,20H2,1-3H3,(H,21,23)
• InChIKey: BRGAVPNOOMAWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-[4-(aminomethyl)benzyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.54741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4589717
• LogD (pH = 7.4): 0.055928055
• Log P: 2.3849785
• 摩尔折射率: 95.2767 cm^3
• 极化性: 37.021683 Å^3
• 极化表面积: 58.36 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: 2.42
• LOG S: -3.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6