2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 667525
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-7-6-10-22-18(14)12-16(3)23-20(25)13-24-19-9-5-4-8-17(19)15(2)11-21(24)26/h4-11,16H,12-13H2,1-3H3,(H,23,25)
• InChIKey: IJPLSUQEJXDFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(4-methyl-2-oxoquinolin-1-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.963603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2813177
• LogD (pH = 7.4): 2.408686
• Log P: 2.4106016
• 摩尔折射率: 101.5735 cm^3
• 极化性: 38.86632 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.58
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5