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

• ChemBase编号: 453416
• 分子式: C17H14F3N5O3
• 平均质量: 393.3199696
• 单一同位素质量: 393.10487399
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(=O)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O3/c18-17(19,20)10-3-1-9(2-4-10)14-11-7-25(6-5-12(11)27-24-14)8-13-22-16(15(21)26)28-23-13/h1-4H,5-8H2,(H2,21,26)
• InChIKey: DFAIRTQTANVUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.14316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1104944
• LogD (pH = 7.4): 2.1846867
• Log P: 2.185771
• 摩尔折射率: 93.3731 cm^3
• 极化性: 34.1524 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.31
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 4