3-(2-chlorophenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 331499
• 分子式: C26H24ClN3O2
• 平均质量: 445.94066
• 单一同位素质量: 445.1557047
• SMILES: c1(c(=O)n(c2c(c1)CN(CC2)Cc1nc2c(OC)cccc2cc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)cc(c(=O)n2C)c1ccccc1Cl
• InChI: InChI=1S/C26H24ClN3O2/c1-29-23-12-13-30(16-19-11-10-17-6-5-9-24(32-2)25(17)28-19)15-18(23)14-21(26(29)31)20-7-3-4-8-22(20)27/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: ONABESXKNIZASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-6-[(8-methoxy-2-quinolinyl)methyl]-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6714509
• LogD (pH = 7.4): 3.6706364
• Log P: 3.723635
• 摩尔折射率: 128.4242 cm^3
• 极化性: 50.21914 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 4.57
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3