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

• ChemBase编号: 573170
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O2/c1-19-11-7-3-2-5-9(11)13-16-10-6-4-8-15-14(18)12(10)17-13/h2-3,5,7H,4,6,8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: BHFHCXLYTLDMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.556261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4297013
• LogD (pH = 7.4): 1.4049884
• Log P: 1.4305923
• 摩尔折射率: 82.1228 cm^3
• 极化性: 27.56594 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.32
• LOG S: -3.37
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2