2-(1,3-benzoxazol-2-ylsulfanyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 623275
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2c(o1)cccc2)SC(C(=O)N1Cc2c([nH]cn2)CC1)CC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc[nH]2)Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-2-15(24-17-20-12-5-3-4-6-14(12)23-17)16(22)21-8-7-11-13(9-21)19-10-18-11/h3-6,10,15H,2,7-9H2,1H3,(H,18,19)
• InChIKey: FDGGUBOWUBMMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 5-[2-(1,3-benzoxazol-2-ylthio)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4180408
• LogD (pH = 7.4): 1.9326702
• Log P: 1.9493413
• 摩尔折射率: 92.1637 cm^3
• 极化性: 36.68451 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.21
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4