3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 565415
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)Cc1nonc1C)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)Cc1nonc1C
• InChI: InChI=1S/C25H25N5O4/c1-14-5-6-18-17(7-8-22(33-4)24(18)26-14)19-11-16-13-30(10-9-21(16)29(3)25(19)32)23(31)12-20-15(2)27-34-28-20/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: XIXJSFXAWXNPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6118664
• LogD (pH = 7.4): 0.6123098
• Log P: 0.6123155
• 摩尔折射率: 127.7037 cm^3
• 极化性: 48.506435 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.96
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 3