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

• ChemBase编号: 845296
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1c(noc1CNC(=O)c1cc2nccnc2cc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C14H13N5O2S/c1-22-8-12-18-13(21-19-12)7-17-14(20)9-2-3-10-11(6-9)16-5-4-15-10/h2-6H,7-8H2,1H3,(H,17,20)
• InChIKey: KOAJPQFQLQGFTD-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)quinoxaline-6-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinoxaline-6-carboxamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.300813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0703919
• LogD (pH = 7.4): 1.0704093
• Log P: 1.0704095
• 摩尔折射率: 83.0858 cm^3
• 极化性: 32.194637 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 0.72
• LOG S: -3.77
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4