2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase编号: 619128
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C18H21N5O3/c1-13-19-8-10-22(13)9-7-15(14-5-3-2-4-6-14)21-16(24)12-23-17(25)11-20-18(23)26/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,20,26)(H,21,24)
• InChIKey: MALLQNDMKFLTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.081489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4704957
• LogD (pH = 7.4): -0.70255965
• Log P: -0.45763606
• 摩尔折射率: 94.2757 cm^3
• 极化性: 36.173725 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.79
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7