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

• ChemBase编号: 83812
• 分子式: C25H24O5
• 平均质量: 404.45506
• 单一同位素质量: 404.16237387
• SMILES: O(c1ccccc1C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2OCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H24O5/c1-27-23-15-19(16-24(28-2)25(23)29-3)13-14-21(26)20-11-7-8-12-22(20)30-17-18-9-5-4-6-10-18/h4-16H,17H2,1-3H3
• InChIKey: NOLULOSBETUJKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00180083
• PubChem SID: 162070929
• PubChem CID: 5368696

理论计算性质

• Acid pKa: 16.317287
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.984113
• LogD (pH = 7.4): 4.984113
• Log P: 4.984113
• 摩尔折射率: 117.3424 cm^3
• 极化性: 44.99665 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true