N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 722499
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)Cn1c(=O)ccc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O2/c1-20(10-9-14-11-19-21(2)12-14)18(24)13-22-16-6-4-3-5-15(16)7-8-17(22)23/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: UQSMPCWPEXWEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0205944
• Log P: 1.0205957
• 摩尔折射率: 104.3663 cm^3
• 极化性: 34.731205 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.302829
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0204936

Provided by Chembridge

• Log P: 0.87
• LOG S: -2.31
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0