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

• ChemBase编号: 204073
• 分子式: C19H14F3NO3
• 平均质量: 361.3145696
• 单一同位素质量: 361.09257797
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3NO3/c1-11-8-17(24)26-18-14(11)6-7-16-15(18)9-23(10-25-16)13-4-2-12(3-5-13)19(20,21)22/h2-8H,9-10H2,1H3
• InChIKey: ZALQGCGSRVUZLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259983
• PubChem CID: 1767694

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.574024
• LogD (pH = 7.4): 4.574024
• Log P: 4.574024
• 摩尔折射率: 90.1492 cm^3
• 极化性: 32.9856 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds