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

• ChemBase编号: 311954
• 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)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=Cc1nc2c(n1Cc1ccc3c(c1)cccc3)cccc2
• InChI: InChI=1S/C19H14N2O/c22-13-19-20-17-7-3-4-8-18(17)21(19)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13H,12H2
• InChIKey: NASCVBIDXHJMFH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 537010-29-0
• MDL号: MFCD03719820

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.574296
• LogD (pH = 7.4): 4.57585
• Log P: 4.57587
• 摩尔折射率: 86.976 cm^3
• 极化性: 35.55758 Å^3
• 极化表面积: 34.89 Å^2