ethyl 3-{4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 197385
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc([N+](=O)[O-])cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H21NO7/c1-3-28-21(24)11-10-19-14(2)18-9-8-17(12-20(18)30-22(19)25)29-13-15-4-6-16(7-5-15)23(26)27/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: PXDKXDHECIHOGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253295
• PubChem CID: 1295508

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0566883
• LogD (pH = 7.4): 4.0566883
• Log P: 4.0566883
• 摩尔折射率: 108.9733 cm^3
• 极化性: 41.52742 Å^3
• 极化表面积: 107.65 Å^2
• 可自由旋转的化学键: 9
• 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