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

• ChemBase编号: 479431
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c12nc([nH]c1CCCNC2=O)CSC1CCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSC1CCCCC1
• InChI: InChI=1S/C14H21N3OS/c18-14-13-11(7-4-8-15-14)16-12(17-13)9-19-10-5-2-1-3-6-10/h10H,1-9H2,(H,15,18)(H,16,17)
• InChIKey: OXRCNCDAOMQPHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.905003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8906434
• LogD (pH = 7.4): 1.8801262
• Log P: 1.8918473
• 摩尔折射率: 78.5915 cm^3
• 极化性: 30.009493 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.38
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3