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

• ChemBase编号: 376258
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H23N3O4/c1-25-14-6-4-13(5-7-14)18(8-2-3-9-18)12-20-15(22)11-21-16(23)10-19-17(21)24/h4-7H,2-3,8-12H2,1H3,(H,19,24)(H,20,22)
• InChIKey: QXNFLMQAZLBJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.156536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6920204
• LogD (pH = 7.4): 0.692013
• Log P: 0.69202054
• 摩尔折射率: 90.8466 cm^3
• 极化性: 35.31768 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.64
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6