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

• ChemBase编号: 547602
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCC2N(C(=O)CC2)C)cc1
• Canonical SMILES: O=C1CCC(N1C)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-27-18(11-13-21(27)28)15-24-19-12-10-17(14-23-19)22-25-20(26-29-22)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10,12,14,18H,5,8-9,11,13,15H2,1H3,(H,23,24)
• InChIKey: JUNIODUXBNNHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.173742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3874946
• LogD (pH = 7.4): 3.506735
• Log P: 3.5085008
• 摩尔折射率: 123.5302 cm^3
• 极化性: 42.45097 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: 3.39
• LOG S: -4.95
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8