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

• ChemBase编号: 501654
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H19FN4O2/c1-11(2)18-20-16(21-25-18)10-23-7-6-15-14(9-23)17(22-24-15)12-4-3-5-13(19)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: SYGFCYNDZZQEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-isopropyl-1,2,4-oxadiazole
• 别名: 3-(3-fluorophenyl)-5-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.4954379
• LogD (pH = 7.4): 3.6731818
• Log P: 3.6759915
• 摩尔折射率: 92.7023 cm^3
• 极化性: 35.16761 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: 2.28
• LOG S: -2.64
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4