methyl 2-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate

• ChemBase编号: 196026
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(C)C
• InChI: InChI=1S/C16H18O5/c1-9(2)20-11-5-6-12-10(3)13(8-15(17)19-4)16(18)21-14(12)7-11/h5-7,9H,8H2,1-4H3
• InChIKey: FVDNACJNNNZBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-(7-isopropoxy-4-methyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164251936
• PubChem CID: 907254

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3642373
• LogD (pH = 7.4): 2.3642373
• Log P: 2.3642373
• 摩尔折射率: 76.8538 cm^3
• 极化性: 30.051455 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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