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

• ChemBase编号: 856622
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c12C(c3cc4c(nc3)cc(cc4)O)CC(=O)Nc1cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C20H18N2O4/c1-25-14-7-17-20(18(8-14)26-2)15(9-19(24)22-17)12-5-11-3-4-13(23)6-16(11)21-10-12/h3-8,10,15,23H,9H2,1-2H3,(H,22,24)
• InChIKey: IEODUYUAZUIXIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.783535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.421266
• LogD (pH = 7.4): 2.4575841
• Log P: 2.4761887
• 摩尔折射率: 97.6581 cm^3
• 极化性: 38.156837 Å^3
• 极化表面积: 80.68 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.64
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3