methyl 2-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 197209
• 分子式: C25H22O5
• 平均质量: 402.43918
• 单一同位素质量: 402.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-8-9-17-6-4-5-7-20(17)22(15)14-29-18-10-11-19-16(2)21(13-24(26)28-3)25(27)30-23(19)12-18/h4-12H,13-14H2,1-3H3
• InChIKey: WCTDFNKYSPUSIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253119
• PubChem CID: 1294823

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.818226
• LogD (pH = 7.4): 4.818226
• Log P: 4.818226
• 摩尔折射率: 113.7904 cm^3
• 极化性: 45.20729 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