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

• ChemBase编号: 628103
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2nc(C3CN(C(=O)CC3)C3CCCCCC3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CCC(CN1C1CCCCCC1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-19-11-10-15(13-26(19)16-7-3-1-2-4-8-16)21-23-20(24-28-21)17-14-25-12-6-5-9-18(25)22-17/h5-6,9,12,14-16H,1-4,7-8,10-11,13H2
• InChIKey: UKOFEUIQENQSBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4690776
• LogD (pH = 7.4): 3.5176435
• Log P: 3.5183008
• 摩尔折射率: 116.8453 cm^3
• 极化性: 40.547134 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.43
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3