2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 855779
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CN1C(=O)CNC1=O)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O4/c1-27-16-7-3-2-6-15(16)12-22(11-14-5-4-8-20-9-14)18(25)13-23-17(24)10-21-19(23)26/h2-9H,10-13H2,1H3,(H,21,26)
• InChIKey: GRWVBWJEBAIWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.03558116
• Log P: -0.034549035
• 摩尔折射率: 97.1745 cm^3
• 极化性: 37.36965 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.678422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10681091

Provided by Chembridge

• Log P: -1.23
• LOG S: -0.84
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1