2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

• ChemBase编号: 823428
• 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)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C16H17N5O3/c22-14(10-21-15(23)8-18-16(21)24)19-13(9-20-7-6-17-11-20)12-4-2-1-3-5-12/h1-7,11,13H,8-10H2,(H,18,24)(H,19,22)
• InChIKey: PNBBABJEBOSXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(imidazol-1-yl)-1-phenylethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.92787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1718127
• LogD (pH = 7.4): -0.7074228
• 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: -0.84
• LOG S: -2.18
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6