4-(2,4-dioxoimidazolidin-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide

• ChemBase编号: 543126
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCC2(O)CCCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H21N3O4/c21-14-10-20(16(23)19-14)13-6-4-12(5-7-13)15(22)18-11-17(24)8-2-1-3-9-17/h4-7,24H,1-3,8-11H2,(H,18,22)(H,19,21,23)
• InChIKey: KHNOIFGHIOFPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(1-hydroxycyclohexyl)methyl]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): 0.5385504
• LogD (pH = 7.4): 0.5294717
• Log P: 0.5386676
• 摩尔折射率: 86.8916 cm^3
• 极化性: 33.20979 Å^3
• 极化表面积: 98.74 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: 0.31
• LOG S: -3.19
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4