7-phenyl-2-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 760378
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c12c([nH]c(n1)Cc1nc(no1)c1cnccc1)CC(CNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1onc(n1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H18N6O2/c28-21-19-16(9-15(12-23-21)13-5-2-1-3-6-13)24-17(25-19)10-18-26-20(27-29-18)14-7-4-8-22-11-14/h1-8,11,15H,9-10,12H2,(H,23,28)(H,24,25)
• InChIKey: JNQASCJDDVLFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-phenyl-2-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-phenyl-2-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-phenyl-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.363889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2751594
• LogD (pH = 7.4): 2.2838361
• Log P: 2.2880266
• 摩尔折射率: 117.6347 cm^3
• 极化性: 40.157784 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -3.04
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4