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

• ChemBase编号: 792680
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O2/c25-19(15-6-7-17-20-10-11-24(17)13-15)21-9-8-18-22-16(23-26-18)12-14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,21,25)
• InChIKey: RDRBOFBUCIIWBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5142398
• LogD (pH = 7.4): 2.1508498
• Log P: 2.1763096
• 摩尔折射率: 98.5129 cm^3
• 极化性: 35.877445 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6