5-(methoxymethyl)-3-({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: 755695
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)COC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O3/c1-26-10-16-22-15(23-28-16)9-25-7-6-14-13(8-25)17(24-27-14)11-2-4-12(5-3-11)18(19,20)21/h2-5H,6-10H2,1H3
• InChIKey: IUQYTLQMOUZUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-({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: 5-(methoxymethyl)-3-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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): 2.8299236
• LogD (pH = 7.4): 2.9896743
• Log P: 2.9921434
• 摩尔折射率: 95.7116 cm^3
• 极化性: 35.576 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.94
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5