2-(4-hydroxy-3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 489393
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O3/c1-20-11-7-8(4-5-10(11)18)13-16-9-3-2-6-15-14(19)12(9)17-13/h4-5,7,18H,2-3,6H2,1H3,(H,15,19)(H,16,17)
• InChIKey: BIKWMPUQYVWBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-hydroxy-3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.832496
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1257145
• LogD (pH = 7.4): 1.1128559
• Log P: 1.127027
• 摩尔折射率: 84.1037 cm^3
• 极化性: 28.184647 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2