7,7-dimethyl-2-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 643246
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12nc(c3noc(c3)CC(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CC(Cc1onc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-9(2)5-10-6-11(20-22-10)14-18-12-7-16(3,4)8-17-15(21)13(12)19-14/h6,9H,5,7-8H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: VVHNXVKHBAHTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-isobutylisoxazol-3-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.3267055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5296204
• LogD (pH = 7.4): 2.254911
• Log P: 2.5353045
• 摩尔折射率: 94.4226 cm^3
• 极化性: 32.029636 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.99
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3