5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 315053
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2noc(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-13(2)11-15-12-16(22-26-15)20(25)24-10-6-9-17(24)19-21-18(23-27-19)14-7-4-3-5-8-14/h3-5,7-8,12-13,17H,6,9-11H2,1-2H3
• InChIKey: MHOGHHNOKQGROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(5-isobutylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}-3-phenyl-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): 4.0680585
• LogD (pH = 7.4): 4.0680585
• Log P: 4.0680585
• 摩尔折射率: 112.0762 cm^3
• 极化性: 38.08182 Å^3
• 极化表面积: 85.26 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: 3.09
• LOG S: -4.51
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5