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

• ChemBase编号: 84858
• 分子式: C18H18O4
• 平均质量: 298.33312
• 单一同位素质量: 298.12050906
• SMILES: O=C(c1ccccc1)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3
• InChIKey: MFDFEQQOFGIZAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00032179
• PubChem SID: 162071974
• PubChem CID: 5712112

理论计算性质

• Acid pKa: 16.805382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4173114
• LogD (pH = 7.4): 3.4173114
• Log P: 3.4173114
• 摩尔折射率: 86.2666 cm^3
• 极化性: 32.88381 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true