N-(2-{[3-(3-acetylphenyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 502385
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C29H28N4O3/c1-18(34)20-5-4-6-21(13-20)26-15-23-16-33(12-11-28(23)32(3)29(26)36)17-25-8-7-22-14-24(30-19(2)35)9-10-27(22)31-25/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,35)
• InChIKey: NKGYQRMYXXCATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(3-acetylphenyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(3-acetylphenyl)-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(3-acetylphenyl)-1-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.303792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4717644
• LogD (pH = 7.4): 2.0565622
• Log P: 2.0726194
• 摩尔折射率: 142.422 cm^3
• 极化性: 54.438 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5