methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate

• ChemBase编号: 59685
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c12c(c(cc(=O)o1)CC(=O)OC)ccc(c2C)OC
• Canonical SMILES: COC(=O)Cc1cc(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C14H14O5/c1-8-11(17-2)5-4-10-9(6-12(15)18-3)7-13(16)19-14(8)10/h4-5,7H,6H2,1-3H3
• InChIKey: PJELXXMKNMVWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate
• IUPAC传统名: methyl 2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetate
• 别名: Methyl (7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-acetate

登记号

• MDL号: MFCD06763091
• PubChem SID: 162064448
• PubChem CID: 1383605

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7087253
• LogD (pH = 7.4): 1.7087253
• Log P: 1.7087253
• 摩尔折射率: 68.3705 cm^3
• 极化性: 26.312092 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false