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

• ChemBase编号: 204282
• 分子式: C20H16F3NO3
• 平均质量: 375.3411496
• 单一同位素质量: 375.10822804
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO3/c1-12-7-18(25)27-19-15(12)5-6-17-16(19)10-24(11-26-17)9-13-3-2-4-14(8-13)20(21,22)23/h2-8H,9-11H2,1H3
• InChIKey: GKIFSCHLRYJZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260192
• PubChem CID: 1768324

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.398334
• LogD (pH = 7.4): 4.4072623
• Log P: 4.4073772
• 摩尔折射率: 94.2633 cm^3
• 极化性: 35.165134 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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