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

• ChemBase编号: 194776
• 分子式: C26H18O5
• 平均质量: 410.41812
• 单一同位素质量: 410.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H18O5/c1-15-19-11-21-22(18-9-7-17(8-10-18)16-5-3-2-4-6-16)14-30-23(21)13-24(19)31-26(29)20(15)12-25(27)28/h2-11,13-14H,12H2,1H3,(H,27,28)
• InChIKey: MKIZGLSXXHMEQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250686
• PubChem CID: 1798251

理论计算性质

• Acid pKa: 4.410278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9340982
• LogD (pH = 7.4): 2.176148
• Log P: 5.0562057
• 摩尔折射率: 115.5676 cm^3
• 极化性: 48.07643 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds