ethyl 1-(2-hydroxyethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 310590
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: n1c(n(c2c1cc(C(=O)OCC)cc2)CCO)C
• Canonical SMILES: OCCn1c(C)nc2c1ccc(c2)C(=O)OCC
• InChI: InChI=1S/C13H16N2O3/c1-3-18-13(17)10-4-5-12-11(8-10)14-9(2)15(12)6-7-16/h4-5,8,16H,3,6-7H2,1-2H3
• InChIKey: KEVDQNZIRBMTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-2-methyl-1,3-benzodiazole-5-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-2-methyl-1H-benzimidazole-5-carboxylate

登记号

• CAS号: 299927-12-1
• MDL号: MFCD00227240

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1743004
• LogD (pH = 7.4): 1.2749659
• Log P: 1.2764277
• 摩尔折射率: 67.3721 cm^3
• 极化性: 26.891977 Å^3
• 极化表面积: 64.35 Å^2