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

• ChemBase编号: 418403
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c12c([nH]c(n1)COCCO)CC(CNC2=O)(C)C
• Canonical SMILES: OCCOCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C12H19N3O3/c1-12(2)5-8-10(11(17)13-7-12)15-9(14-8)6-18-4-3-16/h16H,3-7H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: GGQRHZUKKBKJPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.492959
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43550378
• LogD (pH = 7.4): -0.46413946
• Log P: -0.43469185
• 摩尔折射率: 66.6141 cm^3
• 极化性: 25.362736 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.26
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4