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

• ChemBase编号: 205981
• 分子式: C21H18F3NO3
• 平均质量: 389.3677296
• 单一同位素质量: 389.1238781
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3NO3/c1-12-13(2)20(26)28-19-16(12)6-7-18-17(19)10-25(11-27-18)9-14-4-3-5-15(8-14)21(22,23)24/h3-8H,9-11H2,1-2H3
• InChIKey: WTOMCWYESXYLEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261891
• PubChem CID: 1806367

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.793951
• LogD (pH = 7.4): 4.8028135
• Log P: 4.802928
• 摩尔折射率: 98.6204 cm^3
• 极化性: 36.98889 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