2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide

• ChemBase编号: 662933
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H21N5O3/c1-14(2,3)10(7-18-5-4-15-9-18)17-11(20)8-19-12(21)6-16-13(19)22/h4-5,9-10H,6-8H2,1-3H3,(H,16,22)(H,17,20)
• InChIKey: KKNSLGQODVLNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.136206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2742769
• LogD (pH = 7.4): -0.8099158
• Log P: -0.7428296
• 摩尔折射率: 78.4993 cm^3
• 极化性: 30.390139 Å^3
• 极化表面积: 96.33 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: -0.96
• LOG S: -1.93
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6