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

• ChemBase编号: 781786
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(onc1CCN1C(=O)CCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C14H17N5O2/c1-15-12-9-10(4-6-16-12)14-17-11(18-21-14)5-8-19-7-2-3-13(19)20/h4,6,9H,2-3,5,7-8H2,1H3,(H,15,16)
• InChIKey: JFFAMVPJMFQFQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8723708
• LogD (pH = 7.4): 0.8813552
• Log P: 0.881471
• 摩尔折射率: 90.0454 cm^3
• 极化性: 29.364475 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.67
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5