2-acetamido-N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide

• ChemBase编号: 657715
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)CNC(=O)C)(Cc1cc(ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CNC(=O)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3/c1-15-5-4-6-18(11-15)14-22(20(24)12-21-16(2)23)13-17-7-9-19(25-3)10-8-17/h4-11H,12-14H2,1-3H3,(H,21,23)
• InChIKey: WNOURZLNJJVSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-acetamido-N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-(acetylamino)-N-(4-methoxybenzyl)-N-(3-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.043572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.116477
• LogD (pH = 7.4): 2.116476
• Log P: 2.116477
• 摩尔折射率: 97.7924 cm^3
• 极化性: 37.663208 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7