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

• ChemBase编号: 83810
• 分子式: C23H20O4
• 平均质量: 360.4025
• 单一同位素质量: 360.13615912
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(c(c1)O)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)/C=C/C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H20O4/c1-26-23-14-12-17(15-21(23)25)11-13-20(24)19-9-5-6-10-22(19)27-16-18-7-3-2-4-8-18/h2-15,25H,16H2,1H3
• InChIKey: QVDREVJYIZBBGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00180078
• PubChem SID: 162070927
• PubChem CID: 5709337

理论计算性质

• Acid pKa: 9.830606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9958706
• LogD (pH = 7.4): 4.994293
• Log P: 4.9958906
• 摩尔折射率: 106.3969 cm^3
• 极化性: 40.570618 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true