2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

• ChemBase编号: 674529
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: C1(=O)NC(=O)CN1CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H17N5O3/c22-14(9-21-10-15(23)19-16(21)24)18-13(8-20-7-6-17-11-20)12-4-2-1-3-5-12/h1-7,11,13H,8-10H2,(H,18,22)(H,19,23,24)
• InChIKey: IAYHZUGZQKYCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(imidazol-1-yl)-1-phenylethyl]acetamide
• 别名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.618207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1718451
• LogD (pH = 7.4): -0.71000075
• Log P: -0.6406605
• 摩尔折射率: 84.9696 cm^3
• 极化性: 32.584187 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: -0.71
• LOG S: -2.29
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6