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

• ChemBase编号: 748671
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(onc1C(C)C)C1N(Cc2cc(no2)c2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)19-21-20(26-23-19)18-5-4-10-24(18)12-16-11-17(22-25-16)15-8-6-14(3)7-9-15/h6-9,11,13,18H,4-5,10,12H2,1-3H3
• InChIKey: SBGWDVVSJNTCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-(1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2-pyrrolidinyl)-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): 3.604377
• LogD (pH = 7.4): 4.682349
• Log P: 4.7479696
• 摩尔折射率: 101.3934 cm^3
• 极化性: 39.171562 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: 2.21
• LOG S: -2.65
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5