4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 650753
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(c2nc(C3CN(C(=O)C3)Cc3cnccc3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C19H16N6O2/c26-17-8-14(11-25(17)10-13-4-3-6-20-9-13)19-22-18(23-27-19)15-12-24-7-2-1-5-16(24)21-15/h1-7,9,12,14H,8,10-11H2
• InChIKey: JJWQGCLNDNRIMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3513336
• LogD (pH = 7.4): 1.4717206
• Log P: 1.4733948
• 摩尔折射率: 109.0848 cm^3
• 极化性: 37.08882 Å^3
• 极化表面积: 89.42 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: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.6
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4