ethyl 5-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 697259
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c1(c2nc3c(n2C)cccc3)c([nH]c(=O)[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H14N4O3/c1-3-21-13(19)11-10(16-14(20)17-11)12-15-8-6-4-5-7-9(8)18(12)2/h4-7H,3H2,1-2H3,(H2,16,17,20)
• InChIKey: KECKXVOCHZJOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-(1-methyl-1,3-benzodiazol-2-yl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.732626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1806538
• LogD (pH = 7.4): 1.1629463
• Log P: 1.1811703
• 摩尔折射率: 76.1351 cm^3
• 极化性: 29.67783 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.5
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4