1-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase编号: 311957
• 分子式: C19H14N2O
• 平均质量: 286.32726
• 单一同位素质量: 286.11061308
• SMILES: n1(c(nc2c1cccc2)C=O)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=Cc1nc2c(n1Cc1cccc3c1cccc3)cccc2
• InChI: InChI=1S/C19H14N2O/c22-13-19-20-17-10-3-4-11-18(17)21(19)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11,13H,12H2
• InChIKey: HAMQRBHRVRZUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-1,3-benzodiazole-2-carbaldehyde
• 别名: 1-(1-naphthylmethyl)-1H-benzimidazole-2-carbaldehyde

登记号

• CAS号: 537010-28-9
• MDL号: MFCD05863723

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5742965
• LogD (pH = 7.4): 4.57585
• Log P: 4.57587
• 摩尔折射率: 86.976 cm^3
• 极化性: 35.558735 Å^3
• 极化表面积: 34.89 Å^2