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

• ChemBase编号: 349164
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c12nc(c3nc(no3)c3cnccc3)[nH]c1CC(CNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19-16-15(9-14(11-22-19)12-5-2-1-3-6-12)23-18(24-16)20-25-17(26-28-20)13-7-4-8-21-10-13/h1-8,10,14H,9,11H2,(H,22,27)(H,23,24)
• InChIKey: GRXXBMZVTAPDRF-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]-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]-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)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.2627435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2615728
• LogD (pH = 7.4): 1.62473
• Log P: 2.325249
• 摩尔折射率: 134.0619 cm^3
• 极化性: 38.424362 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3