N-[(2,5-dimethoxyphenyl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 336603
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(NCc1c(ccc(c1)OC)OC)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: COc1ccc(cc1CNC(=O)C(c1ccc(cc1)C)N(C)C)OC
• InChI: InChI=1S/C20H26N2O3/c1-14-6-8-15(9-7-14)19(22(2)3)20(23)21-13-16-12-17(24-4)10-11-18(16)25-5/h6-12,19H,13H2,1-5H3,(H,21,23)
• InChIKey: XTFWGKNDZRIUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-(2,5-dimethoxybenzyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.11966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0685587
• LogD (pH = 7.4): 2.6529112
• Log P: 2.9438677
• 摩尔折射率: 99.7297 cm^3
• 极化性: 38.65731 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7