2-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 693949
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H17N5O3/c1-10-17-6-7-21(10)12-4-2-11(3-5-12)9-18-14(22)8-13-15(23)20-16(24)19-13/h2-7,13H,8-9H2,1H3,(H,18,22)(H2,19,20,23,24)
• InChIKey: FSWDNEAHWHLPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.631598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4480513
• LogD (pH = 7.4): -0.6325678
• Log P: -0.49583235
• 摩尔折射率: 95.296 cm^3
• 极化性: 33.159805 Å^3
• 极化表面积: 105.12 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: -0.78
• LOG S: -2.23
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5