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

• ChemBase编号: 204825
• 分子式: C25H18F3NO3
• 平均质量: 437.4105296
• 单一同位素质量: 437.1238781
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H18F3NO3/c26-25(27,28)18-8-4-5-16(11-18)13-29-14-21-22(31-15-29)10-9-19-20(12-23(30)32-24(19)21)17-6-2-1-3-7-17/h1-12H,13-15H2
• InChIKey: NHQCIJBYTGSLSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260735
• PubChem CID: 1770524

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.532431
• LogD (pH = 7.4): 5.54107
• Log P: 5.541181
• 摩尔折射率: 123.534 cm^3
• 极化性: 42.83162 Å^3
• 极化表面积: 38.77 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