6-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 764380
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-2-24-14-3-4-15-12(8-14)7-13(18(23)21-15)9-22-6-5-16-17(10-22)20-11-19-16/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,20)(H,21,23)
• InChIKey: ASRUNXYNYZFLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.004732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7224544
• LogD (pH = 7.4): 0.8045569
• Log P: 1.038468
• 摩尔折射率: 94.6923 cm^3
• 极化性: 35.001205 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.04
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 4