2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 358272
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(CCNC(=O)CC2NC(=O)NC2=O)nc2c1cccc2
• InChI: InChI=1S/C16H19N5O3/c1-2-21-12-6-4-3-5-10(12)18-13(21)7-8-17-14(22)9-11-15(23)20-16(24)19-11/h3-6,11H,2,7-9H2,1H3,(H,17,22)(H2,19,20,23,24)
• InChIKey: HXSJEPCHCFJUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.62828
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3722597
• LogD (pH = 7.4): -0.21027528
• Log P: -0.20514017
• 摩尔折射率: 85.4891 cm^3
• 极化性: 34.056633 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 0.03
• LOG S: -2.94
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6