N-(5-methyl-2-pentanamidophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 593548
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-4-5-14(21)18-11-7-6-10(2)8-12(11)19-15(22)13-9-17-16(23)20-13/h6-9H,3-5H2,1-2H3,(H,18,21)(H,19,22)(H2,17,20,23)
• InChIKey: BNLIUSKJFANMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.57902
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0348246
• LogD (pH = 7.4): 2.0322077
• Log P: 2.0348582
• 摩尔折射率: 89.6603 cm^3
• 极化性: 32.470016 Å^3
• 极化表面积: 99.33 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: 3
• 质子供体: 4
• Log P: 1.47
• LOG S: -2.76
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6