3,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine

• ChemBase编号: 699591
• 分子式: C14H10F3N3O2
• 平均质量: 309.2433096
• 单一同位素质量: 309.07251124
• SMILES: c12c(c(nc(n1)C)c1cc(OC(F)(F)F)ccc1)c(no2)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)c1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C14H10F3N3O2/c1-7-11-12(18-8(2)19-13(11)22-20-7)9-4-3-5-10(6-9)21-14(15,16)17/h3-6H,1-2H3
• InChIKey: AZMOSGHQBGKJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 3,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
• 别名: 3,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2901306
• LogD (pH = 7.4): 4.290134
• Log P: 4.290134
• 摩尔折射率: 67.495 cm^3
• 极化性: 27.652304 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.55
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3