methyl 2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetate

• ChemBase编号: 195540
• 分子式: C24H20O5
• 平均质量: 388.4126
• 单一同位素质量: 388.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C24H20O5/c1-15-19-11-10-18(12-22(19)29-24(26)21(15)13-23(25)27-2)28-14-17-8-5-7-16-6-3-4-9-20(16)17/h3-12H,13-14H2,1-2H3
• InChIKey: GIUBLZDNGHSEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]acetate

登记号

• PubChem SID: 164251450
• PubChem CID: 1749163

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3048043
• LogD (pH = 7.4): 4.3048043
• Log P: 4.3048043
• 摩尔折射率: 108.7492 cm^3
• 极化性: 43.44261 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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