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

• ChemBase编号: 491666
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1nocc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccon1
• InChI: InChI=1S/C17H16N4O3/c1-23-14-5-3-2-4-11(14)10-8-13-15(17(22)18-9-10)20-16(19-13)12-6-7-24-21-12/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: CAAJHIOPHDLXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyphenyl)-2-(1,2-oxazol-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(2-methoxyphenyl)-2-(1,2-oxazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-isoxazol-3-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: 7.8999557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6780119
• LogD (pH = 7.4): 1.5769329
• Log P: 1.6797649
• 摩尔折射率: 97.7594 cm^3
• 极化性: 33.105423 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.73
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 3