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

• ChemBase编号: 475802
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)CCc1c(onc1C)C)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C28H30N4O4/c1-16-6-7-22-21(8-10-25(35-5)27(22)29-16)23-14-19-15-32(13-12-24(19)31(4)28(23)34)26(33)11-9-20-17(2)30-36-18(20)3/h6-8,10,14H,9,11-13,15H2,1-5H3
• InChIKey: DCMUUFSZNWETLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-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-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): 1.6457921
• LogD (pH = 7.4): 1.6462889
• Log P: 1.6462952
• 摩尔折射率: 138.8978 cm^3
• 极化性: 52.96982 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -5.42
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4