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

• ChemBase编号: 184778
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)OCCCC)C)c1ccccc1
• Canonical SMILES: CCCCOC(=O)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C22H22O5/c1-3-4-10-25-21(24)14-26-18-11-15(2)12-19-22(18)17(13-20(23)27-19)16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3
• InChIKey: KSIOFRKAAVMKJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240688
• PubChem CID: 1583698

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.520085
• LogD (pH = 7.4): 4.520085
• Log P: 4.520085
• 摩尔折射率: 111.333 cm^3
• 极化性: 39.538506 Å^3
• 极化表面积: 61.83 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