1-(2-{2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propoxy}phenyl)-3-phenylpropan-1-one

• ChemBase编号: 171198
• 分子式: C33H32O5
• 平均质量: 508.60418
• 单一同位素质量: 508.22497412
• SMILES: c1cccc(c1OCC(COc1c(cccc1)C(=O)CCc1ccccc1)O)C(=O)CCc1ccccc1
• Canonical SMILES: OC(COc1ccccc1C(=O)CCc1ccccc1)COc1ccccc1C(=O)CCc1ccccc1
• InChI: InChI=1S/C33H32O5/c34-27(23-37-32-17-9-7-15-28(32)30(35)21-19-25-11-3-1-4-12-25)24-38-33-18-10-8-16-29(33)31(36)22-20-26-13-5-2-6-14-26/h1-18,27,34H,19-24H2
• InChIKey: UHIVCAOXVHTEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propoxy}phenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(2-{2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propoxy}phenyl)-3-phenylpropan-1-one
• 别名: 1,1'-[Hydroxypropane-1,3-diylbis(oxy-2,1-phenylene)]bis(3-phenylpropan-1-one)

登记号

• PubChem SID: 164227108
• PubChem CID: 71749297

理论计算性质

• Acid pKa: 13.640608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.5024014
• LogD (pH = 7.4): 6.502401
• Log P: 6.5024014
• 摩尔折射率: 148.4873 cm^3
• 极化性: 57.780464 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H952500

Propafenone (P757500) impurity.