2-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine

• ChemBase编号: 454648
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c12c(noc1CCN(C2)Cc1ncccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc2c1CN(CC2)Cc1ncccn1)(F)F
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)13-4-2-12(3-5-13)17-14-10-25(9-6-15(14)26-24-17)11-16-22-7-1-8-23-16/h1-5,7-8H,6,9-11H2
• InChIKey: RIOJHMJCFQLBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• IUPAC传统名: 2-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• 别名: 5-(pyrimidin-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0173013
• LogD (pH = 7.4): 3.2586606
• Log P: 3.2627962
• 摩尔折射率: 90.8657 cm^3
• 极化性: 34.153458 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3