1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 84097
• 分子式: C19H18Cl2O5
• 平均质量: 397.24922
• 单一同位素质量: 396.05312904
• SMILES: O=C(c1cc(cc(c1OC)Cl)Cl)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(Cl)cc(c2OC)Cl)cc(c1OC)OC
• InChI: InChI=1S/C19H18Cl2O5/c1-23-16-7-11(8-17(24-2)19(16)26-4)5-6-15(22)13-9-12(20)10-14(21)18(13)25-3/h5-10H,1-4H3
• InChIKey: SPCHKQYGLVDXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• 别名: 1-(3,5-dichloro-2-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD01566695
• PubChem SID: 162071213
• PubChem CID: 5709464

理论计算性质

• Acid pKa: 16.038439
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4677296
• LogD (pH = 7.4): 4.4677296
• Log P: 4.4677296
• 摩尔折射率: 102.3394 cm^3
• 极化性: 39.22063 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true