N'-[(2-chloro-5-nitrophenyl)methylidene]-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetohydrazide

• ChemBase编号: 84620
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=N/NC(=O)COc1c2c(c(cc1)C)CCC2)[O-]
• Canonical SMILES: O=C(COc1ccc(c2c1CCC2)C)N/N=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C19H18ClN3O4/c1-12-5-8-18(16-4-2-3-15(12)16)27-11-19(24)22-21-10-13-9-14(23(25)26)6-7-17(13)20/h5-10H,2-4,11H2,1H3,(H,22,24)
• InChIKey: KDSZIXDYEDZCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2-chloro-5-nitrophenyl)methylidene]-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetohydrazide
• IUPAC传统名: N'-[(2-chloro-5-nitrophenyl)methylidene]-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetohydrazide
• 别名: N'1-(2-chloro-5-nitrobenzylidene)-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]ethanohydrazide

登记号

• MDL号: MFCD00220040
• PubChem SID: 162071736
• PubChem CID: 9582377

理论计算性质

• Acid pKa: 11.56198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6909947
• LogD (pH = 7.4): 4.6909733
• Log P: 4.6909995
• 摩尔折射率: 103.579 cm^3
• 极化性: 38.26151 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true