butyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase编号: 183853
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OCCCC)c1ccccc1
• Canonical SMILES: CCCCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C21H20O6/c1-2-3-9-25-20(24)13-26-15-10-16(22)21-17(23)12-18(27-19(21)11-15)14-7-5-4-6-8-14/h4-8,10-12,22H,2-3,9,13H2,1H3
• InChIKey: ZXGCNQONCZWEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC传统名: butyl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164239763
• PubChem CID: 5575398

理论计算性质

• Acid pKa: 8.547224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1035385
• LogD (pH = 7.4): 4.0742846
• Log P: 4.1039248
• 摩尔折射率: 100.1426 cm^3
• 极化性: 38.37952 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 8
• 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