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

• ChemBase编号: 196403
• 分子式: C22H21FO5
• 平均质量: 384.3975432
• 单一同位素质量: 384.13730199
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(F)ccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)F
• InChI: InChI=1S/C22H21FO5/c1-3-26-21(24)10-9-19-14(2)18-8-7-17(12-20(18)28-22(19)25)27-13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3
• InChIKey: KQQXGZAGQCLPGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252313
• PubChem CID: 1800797

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.259406
• LogD (pH = 7.4): 4.259406
• Log P: 4.259406
• 摩尔折射率: 101.865 cm^3
• 极化性: 39.302593 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 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