methyl 2-[6-chloro-4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetate

• ChemBase编号: 197240
• 分子式: C24H19ClO5
• 平均质量: 422.85766
• 单一同位素质量: 422.09210139
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCc1c2c(ccc1)cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCc1cccc2c1cccc2)Cl
• InChI: InChI=1S/C24H19ClO5/c1-14-18-10-20(25)22(12-21(18)30-24(27)19(14)11-23(26)28-2)29-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-10,12H,11,13H2,1-2H3
• InChIKey: KCLBZUFJCWILJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[6-chloro-4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[6-chloro-4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]acetate

登记号

• PubChem SID: 164253150
• PubChem CID: 1750698

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.908849
• LogD (pH = 7.4): 4.908849
• Log P: 4.908849
• 摩尔折射率: 113.554 cm^3
• 极化性: 45.31422 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