N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 678253
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(CN1C(=O)NCC1=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O3/c25-16(11-24-17(26)10-21-19(24)27)20-9-12-5-7-13(8-6-12)18-22-14-3-1-2-4-15(14)23-18/h1-4,12-13H,5-11H2,(H,20,25)(H,21,27)(H,22,23)
• InChIKey: XGYQAZBSYUNWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.004112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.020912683
• LogD (pH = 7.4): 0.5936898
• Log P: 0.61111456
• 摩尔折射率: 97.4967 cm^3
• 极化性: 38.846222 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.26
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5