5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide

• ChemBase编号: 84686
• 分子式: C17H17ClN2O5
• 平均质量: 364.78028
• 单一同位素质量: 364.08259933
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)C(=O)NCCc1cc(c(cc1)OC)OC)[O-]
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1OC
• InChI: InChI=1S/C17H17ClN2O5/c1-24-15-6-3-11(9-16(15)25-2)7-8-19-17(21)13-10-12(18)4-5-14(13)20(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
• InChIKey: HKVSISQEBLLWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide
• IUPAC传统名: 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide
• 别名: N1-(3,4-dimethoxyphenethyl)-5-chloro-2-nitrobenzamide

登记号

• MDL号: MFCD00816996
• PubChem SID: 162071802
• PubChem CID: 1358890

理论计算性质

• Acid pKa: 12.291171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2893827
• LogD (pH = 7.4): 3.289378
• Log P: 3.289383
• 摩尔折射率: 94.4566 cm^3
• 极化性: 35.305965 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true