{[(4-butyl-2-methylphenyl)amino]methylidene}amino 4-chloro-3-nitrobenzoate

• ChemBase编号: 84613
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)O/N=C/Nc1ccc(cc1C)CCCC)Cl)[O-]
• Canonical SMILES: CCCCc1ccc(c(c1)C)N/C=N/OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C19H20ClN3O4/c1-3-4-5-14-6-9-17(13(2)10-14)21-12-22-27-19(24)15-7-8-16(20)18(11-15)23(25)26/h6-12H,3-5H2,1-2H3,(H,21,22)
• InChIKey: RLFQMKQWZWIUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(4-butyl-2-methylphenyl)amino]methylidene}amino 4-chloro-3-nitrobenzoate
• IUPAC传统名: {[(4-butyl-2-methylphenyl)amino]methylidene}amino 4-chloro-3-nitrobenzoate
• 别名: N-(4-butyl-2-methylphenyl)-N'-[(4-chloro-3-nitrobenzoyl)oxy]iminoformamide

登记号

• MDL号: MFCD00274856
• PubChem SID: 162071729
• PubChem CID: 2782281

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.273348
• LogD (pH = 7.4): 6.2733817
• Log P: 6.273382
• 摩尔折射率: 106.0891 cm^3
• 极化性: 39.072823 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false