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

• ChemBase编号: 430554
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2nc(C3CN(C(=O)CC3)C3CC3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CCC(CN1C1CC1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H17N5O2/c23-15-7-4-11(9-22(15)12-5-6-12)17-19-16(20-24-17)13-10-21-8-2-1-3-14(21)18-13/h1-3,8,10-12H,4-7,9H2
• InChIKey: MAYODMPDTSAYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-cyclopropyl-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): 1.7881209
• LogD (pH = 7.4): 1.8366867
• Log P: 1.837344
• 摩尔折射率: 98.4413 cm^3
• 极化性: 33.199062 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: 1.8
• LOG S: -3.1
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3