N-cyclohexyl-3-(2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 381223
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O3/c23-16(9-8-15-17(24)21-18(25)20-15)22(14-6-2-1-3-7-14)12-13-5-4-10-19-11-13/h4-5,10-11,14-15H,1-3,6-9,12H2,(H2,20,21,24,25)
• InChIKey: GLQWEUXKLSZJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-cyclohexyl-3-(2,5-dioxo-4-imidazolidinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63957864
• LogD (pH = 7.4): 0.7083877
• Log P: 0.7118738
• 摩尔折射率: 91.4159 cm^3
• 极化性: 35.5742 Å^3
• 极化表面积: 91.4 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: 0.24
• LOG S: -1.93
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6