2-[2-(cyclohexyloxy)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 618719
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c12c([nH]c(n1)CCOC1CCCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCOC1CCCCC1)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2)10-13-15(16(21)18-11-17)20-14(19-13)8-9-22-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: CFFVPAFIMHTNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2844236
• LogD (pH = 7.4): 2.2897692
• Log P: 2.2916934
• 摩尔折射率: 86.0354 cm^3
• 极化性: 33.08794 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.46
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4