7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 311507
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c12c(C(=O)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2=O)C
• InChI: InChI=1S/C11H12O3/c1-7-5-10(12)9-4-3-8(13-2)6-11(9)14-7/h3-4,6-7H,5H2,1-2H3
• InChIKey: FQSHVVMCTIXFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 7-methoxy-2-methyl-2,3-dihydro-1-benzopyran-4-one
• 别名: 7-methoxy-2-methyl-2,3-dihydro-4H-chromen-4-one

登记号

• CAS号: 3380-61-8
• MDL号: MFCD02193366

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5704676
• LogD (pH = 7.4): 1.5704676
• Log P: 1.5704676
• 摩尔折射率: 51.9463 cm^3
• 极化性: 20.218039 Å^3
• 极化表面积: 35.53 Å^2