3-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206282
• 分子式: C25H19ClFNO4
• 平均质量: 451.8740632
• 单一同位素质量: 451.09866399
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)F)Cl)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C25H19ClFNO4/c1-14-24-16(12-28(13-31-24)17-5-8-22(27)21(26)10-17)9-20-19(11-23(29)32-25(14)20)15-3-6-18(30-2)7-4-15/h3-11H,12-13H2,1-2H3
• InChIKey: GGPAZUULJMMMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262192
• PubChem CID: 1807329

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9324765
• LogD (pH = 7.4): 5.9324765
• Log P: 5.9324765
• 摩尔折射率: 129.9718 cm^3
• 极化性: 45.50635 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds