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

• ChemBase编号: 444708
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)COC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-27-10-14-8-17(24-11-23-14)26-7-6-16-15(9-26)18(25-28-16)12-2-4-13(5-3-12)19(20,21)22/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: UXGCBFAFYCYFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-[6-(methoxymethyl)pyrimidin-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): 3.4291272
• LogD (pH = 7.4): 3.4404697
• Log P: 3.4406164
• 摩尔折射率: 98.5993 cm^3
• 极化性: 36.352573 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.89
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4