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

• ChemBase编号: 78676
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)C)cc(c1OC)OC
• InChI: InChI=1S/C19H20O4/c1-13-5-8-15(9-6-13)16(20)10-7-14-11-17(21-2)19(23-4)18(12-14)22-3/h5-12H,1-4H3
• InChIKey: OSPIHNUGEOGEEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00115238
• PubChem SID: 162043439
• PubChem CID: 5346136

理论计算性质

• Acid pKa: 16.94716
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.930733
• LogD (pH = 7.4): 3.930733
• Log P: 3.930733
• 摩尔折射率: 91.3078 cm^3
• 极化性: 34.648582 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