N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 555543
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H21N5O2/c1-12-6-7-16-20-14(11-23(16)10-12)17(24)19-9-8-15-21-18(25-22-15)13-4-2-3-5-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,19,24)
• InChIKey: KUBYLWBTEGOXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8036299
• LogD (pH = 7.4): 2.812671
• Log P: 2.8127878
• 摩尔折射率: 95.0614 cm^3
• 极化性: 34.71554 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.57
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5