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

• ChemBase编号: 696722
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-27-18-23-8-12(9-24-18)10-26-7-6-16-15(11-26)17(25-28-16)13-2-4-14(5-3-13)19(20,21)22/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: XNKUTXQXJQUXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• IUPAC传统名: 2-methoxy-5-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• 别名: 5-[(2-methoxypyrimidin-5-yl)methyl]-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): 2.0188239
• LogD (pH = 7.4): 3.1643696
• Log P: 3.243378
• 摩尔折射率: 97.7642 cm^3
• 极化性: 36.71338 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.69
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4