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

• ChemBase编号: 855562
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c12c([nH]c(n1)CSCC)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCSCc1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-2-22-9-14-19-13-7-11(8-18-16(21)15(13)20-14)10-3-5-12(17)6-4-10/h3-6,11H,2,7-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: HWMJEUIHZYLLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.528201
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6508298
• LogD (pH = 7.4): 2.6530948
• Log P: 2.6559842
• 摩尔折射率: 91.6481 cm^3
• 极化性: 34.758526 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: 3.28
• LOG S: -4.45
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4