3-[3-(4-methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase编号: 194272
• 分子式: C22H18O6
• 平均质量: 378.37472
• 单一同位素质量: 378.1103383
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)OC)c2)C)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CCC(=O)O
• InChI: InChI=1S/C22H18O6/c1-12-15(7-8-21(23)24)22(25)28-20-10-19-17(9-16(12)20)18(11-27-19)13-3-5-14(26-2)6-4-13/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
• InChIKey: NDSJTCLAYRYLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC传统名: 3-[3-(4-methoxyphenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid

登记号

• PubChem SID: 164250182
• PubChem CID: 3767169

理论计算性质

• Acid pKa: 4.5453734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6966865
• LogD (pH = 7.4): 0.92394155
• Log P: 3.6958778
• 摩尔折射率: 101.4956 cm^3
• 极化性: 41.413464 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5
• 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