N-[4-(2,5-dimethylphenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide

• ChemBase编号: 390755
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c12c(C(c3c(ccc(c3)C)C)CC(=O)N1)ccc(c2C)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1C)NC(=O)CC2c1cc(C)ccc1C
• InChI: InChI=1S/C21H24N2O3/c1-12-5-6-13(2)16(9-12)17-10-19(24)23-21-14(3)18(8-7-15(17)21)22-20(25)11-26-4/h5-9,17H,10-11H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: WEDQMLGAGLNQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,5-dimethylphenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide
• IUPAC传统名: N-[4-(2,5-dimethylphenyl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methoxyacetamide
• 别名: N-[4-(2,5-dimethylphenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.838289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5412948
• LogD (pH = 7.4): 3.5412934
• Log P: 3.5412948
• 摩尔折射率: 105.2695 cm^3
• 极化性: 38.614975 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.75
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4