1-{4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl}propan-1-one

• ChemBase编号: 185300
• 分子式: C23H28O7
• 平均质量: 416.46422
• 单一同位素质量: 416.18350324
• SMILES: c1(cc(c(OCC(COc2c(cc(C(=O)CC)cc2)OC)O)cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)OCC(COc1ccc(cc1OC)C(=O)CC)O
• InChI: InChI=1S/C23H28O7/c1-5-18(25)15-7-9-20(22(11-15)27-3)29-13-17(24)14-30-21-10-8-16(19(26)6-2)12-23(21)28-4/h7-12,17,24H,5-6,13-14H2,1-4H3
• InChIKey: ZPRYCPWLOCWSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl}propan-1-one
• IUPAC传统名: 1-{4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl}propan-1-one

登记号

• PubChem SID: 164241210
• PubChem CID: 1364711

理论计算性质

• Acid pKa: 13.641386
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0303135
• LogD (pH = 7.4): 3.0303133
• Log P: 3.0303135
• 摩尔折射率: 112.0217 cm^3
• 极化性: 43.635807 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds