6-(5-acetylthiophene-2-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: 487776
• 分子式: C27H25N3O4S
• 平均质量: 487.5701
• 单一同位素质量: 487.1565773
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)c1sc(cc1)C(=O)C)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C27H25N3O4S/c1-15-5-6-19-18(7-8-22(34-4)25(19)28-15)20-13-17-14-30(12-11-21(17)29(3)26(20)32)27(33)24-10-9-23(35-24)16(2)31/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: ZMIQTWSCMGMRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-acetylthiophene-2-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-acetylthiophene-2-carbonyl)-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(5-acetyl-2-thienyl)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

• Acid pKa: 14.685505
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1286035
• LogD (pH = 7.4): 2.129047
• Log P: 2.1290526
• 摩尔折射率: 136.139 cm^3
• 极化性: 51.985954 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.43
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3