N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 465408
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)ccc2c1cccc2)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C22H20N4O2/c1-24(15-18-8-3-5-10-20(18)26-14-6-13-23-26)22(28)16-25-19-9-4-2-7-17(19)11-12-21(25)27/h2-14H,15-16H2,1H3
• InChIKey: MSNQSPDYEPOOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxoquinolin-1-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-oxoquinolin-1(2H)-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2585745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.389836
• LogD (pH = 7.4): 2.389892
• Log P: 2.3898928
• 摩尔折射率: 109.0696 cm^3
• 极化性: 41.396553 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5