6-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 513517
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)c1noc(c1)CC)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2C)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C26H26N4O4/c1-5-17-13-21(28-34-17)26(32)30-11-10-22-16(14-30)12-20(25(31)29(22)3)18-8-9-23(33-4)24-19(18)7-6-15(2)27-24/h6-9,12-13H,5,10-11,14H2,1-4H3
• InChIKey: LQJGDIAKFXZLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9981147
• LogD (pH = 7.4): 1.998558
• Log P: 1.9985638
• 摩尔折射率: 129.8059 cm^3
• 极化性: 49.163376 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.38
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2