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

• ChemBase编号: 502683
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12nc([nH]c1CCCNC2=O)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C17H23N3O/c21-17-15-13(2-1-3-18-17)19-16(20-15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-12,14H,1-8H2,(H,18,21)(H,19,20)
• InChIKey: HVJPNUBQCQVFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.747091
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0130105
• LogD (pH = 7.4): 2.0188785
• Log P: 2.020685
• 摩尔折射率: 80.7909 cm^3
• 极化性: 30.933699 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.66
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1