1-ethyl-4-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)pyrrolidin-2-one

• ChemBase编号: 789021
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC2CC(=O)N(C2)CC)cc1
• Canonical SMILES: CCN1CC(CC1=O)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-2-27-15-18(13-21(27)28)24-19-12-11-17(14-23-19)22-25-20(26-29-22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14,18H,2,6,9-10,13,15H2,1H3,(H,23,24)
• InChIKey: PYAFGVGDYQIOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)pyrrolidin-2-one
• 别名: 1-ethyl-4-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.95271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4713993
• LogD (pH = 7.4): 3.5823598
• Log P: 3.5839853
• 摩尔折射率: 123.5238 cm^3
• 极化性: 42.450886 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.21
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8