1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase编号: 311953
• 分子式: C16H14N2O
• 平均质量: 250.29516
• 单一同位素质量: 250.11061308
• SMILES: n1(c(nc2c1cccc2)C=O)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1nc2c(n1Cc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C16H14N2O/c1-12-6-8-13(9-7-12)10-18-15-5-3-2-4-14(15)17-16(18)11-19/h2-9,11H,10H2,1H3
• InChIKey: GHLJKKLRCGLZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-1,3-benzodiazole-2-carbaldehyde
• 别名: 1-(4-methylbenzyl)-1H-benzimidazole-2-carbaldehyde

登记号

• CAS号: 537010-30-3
• MDL号: MFCD04352932

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.098241
• LogD (pH = 7.4): 4.099795
• Log P: 4.0998144
• 摩尔折射率: 75.567 cm^3
• 极化性: 29.719898 Å^3
• 极化表面积: 34.89 Å^2