N-[2-methyl-1-(pyridin-2-yl)propyl]-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 703376
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)C(=O)NC(c2ncccc2)C(C)C)c2c(CCC1)cccc2
• Canonical SMILES: CC(C(c1ccccn1)NC(=O)C(=O)N1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-14(2)18(16-10-5-6-12-21-16)22-19(24)20(25)23-13-7-9-15-8-3-4-11-17(15)23/h3-6,8,10-12,14,18H,7,9,13H2,1-2H3,(H,22,24)
• InChIKey: CHQKXLRAIILBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyridin-2-yl)propyl]-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-methyl-1-(pyridin-2-yl)propyl]-2-oxoacetamide
• 别名: 2-(3,4-dihydroquinolin-1(2H)-yl)-N-(2-methyl-1-pyridin-2-ylpropyl)-2-oxoacetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.45
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.45

JChem

• 摩尔折射率: 95.8843 cm^3
• 极化性: 37.266098 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.815902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.966102
• LogD (pH = 7.4): 2.9801419
• Log P: 2.980339