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

• ChemBase编号: 545706
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c12c([nH]c(n1)CC(O)C)CC(CNC2=O)(C)C
• Canonical SMILES: CC(Cc1nc2c([nH]1)CC(CNC2=O)(C)C)O
• InChI: InChI=1S/C12H19N3O2/c1-7(16)4-9-14-8-5-12(2,3)6-13-11(17)10(8)15-9/h7,16H,4-6H2,1-3H3,(H,13,17)(H,14,15)
• InChIKey: YUZINXNYULOHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-hydroxypropyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-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: 9.692541
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.25896934
• LogD (pH = 7.4): 0.26384696
• Log P: 0.26587144
• 摩尔折射率: 64.6888 cm^3
• 极化性: 24.559511 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: 0.08
• LOG S: -2.31
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2