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

• ChemBase编号: 483071
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CCOCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCOCC1)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-14(2)7-10-11(13(18)15-8-14)17-12(16-10)9-3-5-19-6-4-9/h9H,3-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: PKAQMFHDAAWDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8426398
• LogD (pH = 7.4): 0.8487517
• Log P: 0.85053754
• 摩尔折射率: 72.6191 cm^3
• 极化性: 27.579464 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.8
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1