N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 708525
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N(Cc1c(OC)cccc1)Cc1cc(ccc1)C)CC1NC(=O)CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CC1CCC(=O)N1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-6-5-7-17(12-16)14-24(15-18-8-3-4-9-20(18)27-2)22(26)13-19-10-11-21(25)23-19/h3-9,12,19H,10-11,13-15H2,1-2H3,(H,23,25)
• InChIKey: SYAXVEDRDKDXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.405477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6402595
• LogD (pH = 7.4): 2.6402597
• Log P: 2.6402597
• 摩尔折射率: 105.0573 cm^3
• 极化性: 40.618233 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: 2.63
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7