4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide

• ChemBase编号: 704335
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2(C(=O)NC)CCCCC2)cc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O4/c1-19-16(25)18(9-3-2-4-10-18)21-15(24)12-5-7-13(8-6-12)22-11-14(23)20-17(22)26/h5-8H,2-4,9-11H2,1H3,(H,19,25)(H,21,24)(H,20,23,26)
• InChIKey: PGQHIXYIEFKKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{1-[(methylamino)carbonyl]cyclohexyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42774773
• LogD (pH = 7.4): 0.41866893
• Log P: 0.42786485
• 摩尔折射率: 93.553 cm^3
• 极化性: 35.655804 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.83
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4