N-[(2-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 462802
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(C(=O)N(Cc2c(OC)cccc2)Cc2ccncc2)C)C(=O)CCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C(N1CCCC1=O)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-16(24-13-5-8-20(24)25)21(26)23(14-17-9-11-22-12-10-17)15-18-6-3-4-7-19(18)27-2/h3-4,6-7,9-12,16H,5,8,13-15H2,1-2H3
• InChIKey: JLJOCIOYGWLVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-methoxybenzyl)-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2952262
• LogD (pH = 7.4): 1.4032068
• Log P: 1.4048264
• 摩尔折射率: 102.8802 cm^3
• 极化性: 39.79894 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.25
• LOG S: -1.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7