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

• ChemBase编号: 205875
• 分子式: C26H20F3NO4
• 平均质量: 467.4365096
• 单一同位素质量: 467.13444279
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(C(F)(F)F)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H20F3NO4/c1-15-24-17(13-30(14-33-24)19-7-5-18(6-8-19)26(27,28)29)11-22-21(12-23(31)34-25(15)22)16-3-9-20(32-2)10-4-16/h3-12H,13-14H2,1-2H3
• InChIKey: DJBSTEIFHSVLTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261785
• PubChem CID: 1775221

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0635786
• LogD (pH = 7.4): 6.0635786
• Log P: 6.0635786
• 摩尔折射率: 130.9243 cm^3
• 极化性: 44.940002 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 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