5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl furan-2-carboxylate

• ChemBase编号: 192623
• 分子式: C22H18O5
• 平均质量: 362.37532
• 单一同位素质量: 362.11542368
• SMILES: c1(c(C(=O)/C=C/c2ccc(cc2)C)ccc(c1)OC)OC(=O)c1occc1
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccco1)C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C22H18O5/c1-15-5-7-16(8-6-15)9-12-19(23)18-11-10-17(25-2)14-21(18)27-22(24)20-4-3-13-26-20/h3-14H,1-2H3/b12-9+
• InChIKey: RIVHYFBMPYINKK-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl furan-2-carboxylate
• IUPAC传统名: 5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl furan-2-carboxylate

登记号

• PubChem SID: 164248533
• PubChem CID: 5734772

理论计算性质

• Acid pKa: 16.555138
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9677577
• LogD (pH = 7.4): 4.9677577
• Log P: 4.9677577
• 摩尔折射率: 102.5752 cm^3
• 极化性: 38.63727 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 7
• 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