2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 418425
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C16H17N5O3/c1-11-17-6-7-20(11)13-5-3-2-4-12(13)8-18-14(22)10-21-15(23)9-19-16(21)24/h2-7H,8-10H2,1H3,(H,18,22)(H,19,24)
• InChIKey: PCFSCTMPUZTNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.46
• 极化表面积: 96.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.062463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6727366
• LogD (pH = 7.4): -0.8547338
• Log P: -0.7211253
• 摩尔折射率: 95.748 cm^3
• 极化性: 33.161053 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5