2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 821625
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(CNC(=O)CN2C(=O)NCC2=O)nc2c1cccc2
• InChI: InChI=1S/C15H17N5O3/c1-2-19-11-6-4-3-5-10(11)18-12(19)7-16-13(21)9-20-14(22)8-17-15(20)23/h3-6H,2,7-9H2,1H3,(H,16,21)(H,17,23)
• InChIKey: HRSNORZUHUININ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.829282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75702316
• LogD (pH = 7.4): -0.6687234
• Log P: -0.6674459
• 摩尔折射率: 81.2417 cm^3
• 极化性: 32.22092 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.33
• LOG S: -3.09
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5