5-tert-butyl-3-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 780952
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(C)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H20F2N4O2/c1-19(2,3)18-22-16(23-27-18)10-25-7-6-15-12(9-25)17(24-26-15)11-4-5-13(20)14(21)8-11/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: MZRSPDNUPQXJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-tert-butyl-3-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,4-difluorophenyl)-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): 4.2728834
• LogD (pH = 7.4): 4.4108014
• Log P: 4.412876
• 摩尔折射率: 97.4197 cm^3
• 极化性: 36.71903 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.03
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4