3-[7-(benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase编号: 196464
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1
• InChI: InChI=1S/C21H20O5/c1-13-16-8-10-18(25-12-15-6-4-3-5-7-15)14(2)20(16)26-21(24)17(13)9-11-19(22)23/h3-8,10H,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: NATYKOYUMSKHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoic acid
• IUPAC传统名: 3-[7-(benzyloxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

登记号

• PubChem SID: 164252374
• PubChem CID: 1800933

理论计算性质

• Acid pKa: 3.7977962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4230993
• LogD (pH = 7.4): 0.86403024
• Log P: 4.1274233
• 摩尔折射率: 97.1721 cm^3
• 极化性: 37.451855 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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