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

• ChemBase编号: 717373
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(O)COCC
• Canonical SMILES: CCOCC(c1nc2c([nH]1)CC(CNC2=O)(C)C)O
• InChI: InChI=1S/C13H21N3O3/c1-4-19-6-9(17)11-15-8-5-13(2,3)7-14-12(18)10(8)16-11/h9,17H,4-7H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: JENMUKNECCTXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.366278
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13323438
• LogD (pH = 7.4): 0.09521307
• Log P: 0.13407241
• 摩尔折射率: 71.108 cm^3
• 极化性: 27.191498 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: 0.02
• LOG S: -2.48
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4