2-chloro-N-{4-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-methylphenyl}acetamide

• ChemBase编号: 230804
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: N(=N\c1c(cc(NC(=O)CCl)cc1)C)/c1c(OC)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C)/N=N/c1ccccc1OC
• InChI: InChI=1S/C16H16ClN3O2/c1-11-9-12(18-16(21)10-17)7-8-13(11)19-20-14-5-3-4-6-15(14)22-2/h3-9H,10H2,1-2H3,(H,18,21)/b20-19+
• InChIKey: TZVHANGHBZYUSW-FMQUCBEESA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-methylphenyl}acetamide
• IUPAC传统名: 2-chloro-N-{4-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-methylphenyl}acetamide
• 别名: 2-Chloro-N-[4-(2-methoxy-phenylazo)-3-methyl-phenyl]-acetamide

登记号

• MDL号: MFCD03949048
• PubChem SID: 164286714
• PubChem CID: 3835294

理论计算性质

• Acid pKa: 13.254909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5099416
• LogD (pH = 7.4): 4.509943
• Log P: 4.509944
• 摩尔折射率: 91.4976 cm^3
• 极化性: 32.564823 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.681

产品相关信息

• 纯度: 95%