2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 677710
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)CN1C(=O)NCC1=O
• InChI: InChI=1S/C18H18N4O4/c1-26-14-4-2-12(3-5-14)17(13-6-8-19-9-7-13)21-15(23)11-22-16(24)10-20-18(22)25/h2-9,17H,10-11H2,1H3,(H,20,25)(H,21,23)
• InChIKey: GSASHQUJONCJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.67321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3047428
• LogD (pH = 7.4): -0.20004323
• Log P: -0.19845803
• 摩尔折射率: 91.948 cm^3
• 极化性: 35.534447 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.57
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6