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

• ChemBase编号: 843638
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)C(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(c1noc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O2/c1-11(2)18-23-16(28-25-18)10-26-8-7-15-14(9-26)17(24-27-15)12-3-5-13(6-4-12)19(20,21)22/h3-6,11H,7-10H2,1-2H3
• InChIKey: HNUTYTPLYPNORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-[(3-isopropyl-1,2,4-oxadiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.790097
• LogD (pH = 7.4): 4.3904834
• Log P: 4.407345
• 摩尔折射率: 98.4596 cm^3
• 极化性: 36.567974 Å^3
• 极化表面积: 68.19 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: 3.23
• LOG S: -3.81
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4