4-methyl-2-oxo-9-phenyl-2H-furo[2,3-h]chromene-8-carboxylic acid

• ChemBase编号: 188663
• 分子式: C19H12O5
• 平均质量: 320.29558
• 单一同位素质量: 320.06847348
• SMILES: c1(c(c2c3c(c(cc(=O)o3)C)ccc2o1)c1ccccc1)C(=O)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c1c(cc2)oc(c1c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H12O5/c1-10-9-14(20)24-17-12(10)7-8-13-16(17)15(18(23-13)19(21)22)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,22)
• InChIKey: VDTVNUSHZHOAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-9-phenyl-2H-furo[2,3-h]chromene-8-carboxylic acid
• IUPAC传统名: 4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carboxylic acid

登记号

• PubChem SID: 164244573
• PubChem CID: 904603

理论计算性质

• Acid pKa: 3.093409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.089949
• LogD (pH = 7.4): 0.0042917426
• Log P: 3.466687
• 摩尔折射率: 86.9416 cm^3
• 极化性: 35.215866 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds