1-[2-(benzyloxy)-6-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 83567
• 分子式: C24H22O4
• 平均质量: 374.42908
• 单一同位素质量: 374.15180918
• SMILES: O(c1cccc(c1C(=O)/C=C\c1ccc(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C\C(=O)c1c(OC)cccc1OCc1ccccc1
• InChI: InChI=1S/C24H22O4/c1-26-20-14-11-18(12-15-20)13-16-21(25)24-22(27-2)9-6-10-23(24)28-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3
• InChIKey: GLBABBUTLSCQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)-6-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-[2-(benzyloxy)-6-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• 别名: 1-[2-(benzyloxy)-6-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00102458
• PubChem SID: 162070684
• PubChem CID: 71299472

理论计算性质

• Acid pKa: 16.13707
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1417847
• LogD (pH = 7.4): 5.1417847
• Log P: 5.1417847
• 摩尔折射率: 110.8792 cm^3
• 极化性: 42.488853 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false