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

• ChemBase编号: 691773
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(O)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)CC(CNC2=O)(C)C)O
• InChI: InChI=1S/C12H19N3O2/c1-4-8(16)10-14-7-5-12(2,3)6-13-11(17)9(7)15-10/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15)
• InChIKey: QAWOGELZFWUHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.421442
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7027523
• LogD (pH = 7.4): 0.6691154
• Log P: 0.7035703
• 摩尔折射率: 64.5885 cm^3
• 极化性: 24.63209 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.61
• LOG S: -1.45
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2