1-[2-(5-{8-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 792696
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc2n(c1)cccc2C)c1nc(no1)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H17N5O2/c1-11-4-2-8-21-10-12(17-15(11)21)16-18-13(19-23-16)6-9-20-7-3-5-14(20)22/h2,4,8,10H,3,5-7,9H2,1H3
• InChIKey: UZZUVXYIZUYDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-{8-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(5-{8-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[5-(8-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7235903
• LogD (pH = 7.4): 1.7865912
• Log P: 1.7874594
• 摩尔折射率: 96.2426 cm^3
• 极化性: 32.010796 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.09
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4