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

• ChemBase编号: 374486
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)C(n1ncnc1)C)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C25H26N6O3/c1-15-5-6-19-18(7-8-22(34-4)23(19)28-15)20-11-17-12-30(10-9-21(17)29(3)25(20)33)24(32)16(2)31-14-26-13-27-31/h5-8,11,13-14,16H,9-10,12H2,1-4H3
• InChIKey: ZOYBSKRVUNZCDD-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-(1H-1,2,4-triazol-1-yl)propanoyl]-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-(1,2,4-triazol-1-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.6559488
• LogD (pH = 7.4): 0.6565813
• Log P: 0.6565893
• 摩尔折射率: 140.462 cm^3
• 极化性: 49.390526 Å^3
• 极化表面积: 93.45 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: 1.74
• LOG S: -3.53
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 3