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

• ChemBase编号: 835249
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(CC(=O)N(Cc2cn(nc2)C)C2CCCCC2)c(=O)cnc2c1cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-24-13-16(11-23-24)14-25(17-7-3-2-4-8-17)21(28)15-26-19-10-6-5-9-18(19)22-12-20(26)27/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3
• InChIKey: QOYBUUNGULLLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1955454
• LogD (pH = 7.4): 2.1956344
• Log P: 2.1956356
• 摩尔折射率: 119.8112 cm^3
• 极化性: 40.40859 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.186555

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5