4-(4-methoxyphenyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 206723
• 分子式: C26H20F3NO4
• 平均质量: 467.4365096
• 单一同位素质量: 467.13444279
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H20F3NO4/c1-32-19-7-5-17(6-8-19)21-12-24(31)34-25-20(21)9-10-23-22(25)14-30(15-33-23)13-16-3-2-4-18(11-16)26(27,28)29/h2-12H,13-15H2,1H3
• InChIKey: YSADCDPLPDPVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 4-(4-methoxyphenyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164262633
• PubChem CID: 1776983

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3745813
• LogD (pH = 7.4): 5.3833966
• Log P: 5.38351
• 摩尔折射率: 129.9972 cm^3
• 极化性: 45.37722 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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