5-(1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 370842
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(nc(c(o1)C)CN1C(c2nc(no2)C(C)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1onc(n1)C(C)C)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)18-23-20(27-24-18)17-9-6-10-25(17)11-16-13(3)26-19(22-16)14-7-4-5-8-15(14)21/h4-5,7-8,12,17H,6,9-11H2,1-3H3
• InChIKey: OUEMQKNUFWPTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-(1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.695709
• LogD (pH = 7.4): 4.3589
• Log P: 4.3793507
• 摩尔折射率: 110.9234 cm^3
• 极化性: 38.185036 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: 2.52
• LOG S: -3.04
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5