N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 667945
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C13H13N5O3/c19-8-12-16-10(17-21-12)3-4-15-13(20)9-1-2-11-14-5-6-18(11)7-9/h1-2,5-7,19H,3-4,8H2,(H,15,20)
• InChIKey: WXKWEHKWWKFEMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.80459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0943301
• LogD (pH = 7.4): -0.4577184
• Log P: -0.43225682
• 摩尔折射率: 75.4932 cm^3
• 极化性: 27.092758 Å^3
• 极化表面积: 105.55 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: 2
• Log P: -0.89
• LOG S: -1.84
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 5