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

• ChemBase编号: 853352
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1CC(C)C)c1cnc(NCC2CN(C(=O)C2)CC)cc1
• Canonical SMILES: CCN1CC(CC1=O)CNc1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-23-11-13(8-17(23)24)9-19-15-6-5-14(10-20-15)18-21-16(22-25-18)7-12(2)3/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,19,20)
• InChIKey: RZPHIOFCCXXYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1157167
• LogD (pH = 7.4): 2.2378879
• Log P: 2.2397037
• 摩尔折射率: 108.4704 cm^3
• 极化性: 36.626724 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: 2.49
• LOG S: -3.93
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5