1-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 380738
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)Cn1c3c(c(=O)cc1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C23H20N4O2/c28-21-11-13-26(20-9-5-4-8-17(20)21)15-22(29)27-12-10-18-19(14-27)25-23(24-18)16-6-2-1-3-7-16/h1-9,11,13H,10,12,14-15H2,(H,24,25)
• InChIKey: INWCLYUXISXXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-(2-oxo-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)quinolin-4-one
• 别名: 1-[2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.740053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.111971
• LogD (pH = 7.4): 2.343664
• Log P: 2.3476887
• 摩尔折射率: 122.398 cm^3
• 极化性: 42.427177 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.45
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3