3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid

• ChemBase编号: 119437
• 分子式: C17H16O5
• 平均质量: 300.30594
• 单一同位素质量: 300.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C17H16O5/c1-8-10(3)21-14-7-15-13(6-12(8)14)9(2)11(17(20)22-15)4-5-16(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
• InChIKey: SWYMUQMUXITMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid
• IUPAC传统名: 3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoic acid
• 别名: 3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid

登记号

• PubChem SID: 162107593
• PubChem CID: 906461

理论计算性质

• Acid pKa: 4.27604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6723033
• LogD (pH = 7.4): -0.06100089
• Log P: 2.9193063
• 摩尔折射率: 80.0871 cm^3
• 极化性: 31.483858 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 3
• 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