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

• ChemBase编号: 467998
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H17N3O2/c1-15(2)7-11-12(14(20)16-8-15)18-13(17-11)9-3-5-10(19)6-4-9/h3-6,19H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: MTHSRQWHWIIWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.867513
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.026241
• LogD (pH = 7.4): 2.0145519
• Log P: 2.0276718
• 摩尔折射率: 86.5102 cm^3
• 极化性: 29.327665 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -2.68
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1