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

• ChemBase编号: 700985
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2nc(on2)C2N(C)CCCCC2)nc2n(c1)cccc2
• Canonical SMILES: CN1CCCCCC1c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-20-9-5-2-3-7-13(20)16-18-15(19-22-16)12-11-21-10-6-4-8-14(21)17-12/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3
• InChIKey: ZVAGTSOZXZXJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-methylazepane
• IUPAC传统名: 2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-methylazepane
• 别名: 2-[5-(1-methyl-2-azepanyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48719302
• LogD (pH = 7.4): 2.3004105
• Log P: 2.9930084
• 摩尔折射率: 95.9496 cm^3
• 极化性: 32.376568 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.97
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 2