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

• ChemBase编号: 543543
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1ncc[nH]1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ncc[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-24-13-5-3-2-4-11(13)10-8-12-14(17(23)20-9-10)22-16(21-12)15-18-6-7-19-15/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: WBFPIMSMPSGZLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.104872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0868721
• LogD (pH = 7.4): 1.1193765
• Log P: 1.188444
• 摩尔折射率: 109.6096 cm^3
• 极化性: 33.24562 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.56
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3