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

• ChemBase编号: 525443
• 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)C1(OCCC1)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1(C)CCCO1)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-13(2)7-9-10(11(18)15-8-13)17-12(16-9)14(3)5-4-6-19-14/h4-8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: XQARLHUFPMQXKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.343118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3050802
• LogD (pH = 7.4): 1.2650678
• Log P: 1.3059298
• 摩尔折射率: 72.3214 cm^3
• 极化性: 27.652012 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: 1.27
• LOG S: -2.21
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1