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

• ChemBase编号: 655200
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c1-26-16-8-15(22-10-23-16)25-7-6-14-13(9-25)17(24-27-14)11-2-4-12(5-3-11)18(19,20)21/h2-5,8,10H,6-7,9H2,1H3
• InChIKey: ACEBWSSSSLCMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.856422
• LogD (pH = 7.4): 3.919289
• Log P: 3.9201539
• 摩尔折射率: 94.3311 cm^3
• 极化性: 34.52374 Å^3
• 极化表面积: 64.28 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: 3.23
• LOG S: -4.7
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3