7-(4-chlorobutoxy)-2-methyl-4-oxo-3-phenyl-4H-chromen-5-yl acetate

• ChemBase编号: 81856
• 分子式: C22H21ClO5
• 平均质量: 400.85214
• 单一同位素质量: 400.10775145
• SMILES: o1c(c(c2ccccc2)c(=O)c2c(cc(cc12)OCCCCCl)OC(=O)C)C
• Canonical SMILES: ClCCCCOc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C22H21ClO5/c1-14-20(16-8-4-3-5-9-16)22(25)21-18(27-14)12-17(26-11-7-6-10-23)13-19(21)28-15(2)24/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
• InChIKey: XMWGOOMJMAADQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorobutoxy)-2-methyl-4-oxo-3-phenyl-4H-chromen-5-yl acetate
• IUPAC传统名: 7-(4-chlorobutoxy)-2-methyl-4-oxo-3-phenylchromen-5-yl acetate
• 别名: 7-(4-chlorobutoxy)-2-methyl-4-oxo-3-phenyl-4H-chromen-5-yl acetate

登记号

• MDL号: MFCD00219166
• PubChem SID: 162068975
• PubChem CID: 2777848

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.231043
• LogD (pH = 7.4): 4.231043
• Log P: 4.231043
• 摩尔折射率: 108.0082 cm^3
• 极化性: 41.415733 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