2-[(benzylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 467339
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12nc([nH]c1CCCNC2=O)CSCc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSCc1ccccc1
• InChI: InChI=1S/C15H17N3OS/c19-15-14-12(7-4-8-16-15)17-13(18-14)10-20-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,19)(H,17,18)
• InChIKey: GRKPUKNKNIDZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(benzylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(benzylsulfanyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(benzylthio)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.904975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.919624
• LogD (pH = 7.4): 1.9091061
• Log P: 1.9208279
• 摩尔折射率: 82.1407 cm^3
• 极化性: 31.116104 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.21
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4