N-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 473982
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(NC(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-16(28)24-19-12-13-27(15-19)21-11-10-18(14-23-21)22-25-20(26-29-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15H2,1H3,(H,24,28)
• InChIKey: DCDJYUQDXIKPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.865566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5554118
• LogD (pH = 7.4): 3.6360486
• Log P: 3.6371849
• 摩尔折射率: 122.8694 cm^3
• 极化性: 42.45046 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.13
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7