5,7-dimethoxy-4-(8-methylquinolin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 746656
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12C(c3c4c(nccc4)c(cc3)C)CC(=O)Nc1cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H20N2O3/c1-12-6-7-14(15-5-4-8-22-21(12)15)16-11-19(24)23-17-9-13(25-2)10-18(26-3)20(16)17/h4-10,16H,11H2,1-3H3,(H,23,24)
• InChIKey: GTEUFAUFYDAWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethoxy-4-(8-methylquinolin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 5,7-dimethoxy-4-(8-methylquinolin-5-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 5,7-dimethoxy-8'-methyl-3,4-dihydro-4,5'-biquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.103651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2708023
• LogD (pH = 7.4): 3.292885
• Log P: 3.2931755
• 摩尔折射率: 100.7184 cm^3
• 极化性: 39.33037 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 3.34
• LOG S: -4.59
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3