N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 579780
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(Cc1c(OC)cccc1)Cc1cc(ccc1)C)C1CC(=O)NC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CNC(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-6-5-7-16(10-15)13-23(21(25)18-11-20(24)22-12-18)14-17-8-3-4-9-19(17)26-2/h3-10,18H,11-14H2,1-2H3,(H,22,24)
• InChIKey: HEFYFSDZDGYZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2441485
• LogD (pH = 7.4): 2.2441485
• Log P: 2.2441485
• 摩尔折射率: 100.689 cm^3
• 极化性: 38.776516 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6