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

• ChemBase编号: 719386
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C13H13N5O2S/c1-21-8-10-16-12(20-17-10)6-15-13(19)9-2-3-11-14-4-5-18(11)7-9/h2-5,7H,6,8H2,1H3,(H,15,19)
• InChIKey: JSRKOTKEFFYFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.070847735
• LogD (pH = 7.4): 0.7058493
• Log P: 0.7311367
• 摩尔折射率: 81.5718 cm^3
• 极化性: 29.485584 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: 0.38
• LOG S: -1.74
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5