7-hydroxy-6-methoxy-4-{2-phenylimidazo[1,2-a]pyridin-3-yl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 652760
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(c(nc2n1cccc2)c1ccccc1)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c1-29-19-11-15-16(12-21(28)24-17(15)13-18(19)27)23-22(14-7-3-2-4-8-14)25-20-9-5-6-10-26(20)23/h2-11,13,16,27H,12H2,1H3,(H,24,28)
• InChIKey: NXSHNHOFQMGKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methoxy-4-{2-phenylimidazo[1,2-a]pyridin-3-yl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methoxy-4-{2-phenylimidazo[1,2-a]pyridin-3-yl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methoxy-4-(2-phenylimidazo[1,2-a]pyridin-3-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.613836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9111624
• LogD (pH = 7.4): 3.1312025
• Log P: 3.1376321
• 摩尔折射率: 111.8707 cm^3
• 极化性: 42.94459 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.53
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3