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

• ChemBase编号: 338481
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2nc(C3CN(C(=O)CC3)CCOC)on2)nc2n(c1)cccc2
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H19N5O3/c1-24-9-8-22-10-12(5-6-15(22)23)17-19-16(20-25-17)13-11-21-7-3-2-4-14(21)18-13/h2-4,7,11-12H,5-6,8-10H2,1H3
• InChIKey: FDFCLJDRVHOETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2332711
• LogD (pH = 7.4): 1.281837
• Log P: 1.2824943
• 摩尔折射率: 102.2736 cm^3
• 极化性: 34.638435 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.93
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5