N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 625863
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)Cn1c(=O)cnc2c1cccc2)C
• InChI: InChI=1S/C17H20N6O2/c1-3-8-22-12-19-20-15(22)10-21(2)17(25)11-23-14-7-5-4-6-13(14)18-9-16(23)24/h4-7,9,12H,3,8,10-11H2,1-2H3
• InChIKey: IVWNWFFTECQIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxoquinoxalin-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxoquinoxalin-1(2H)-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.225033
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.065628424
• LogD (pH = 7.4): 0.065754525
• Log P: 0.06575614
• 摩尔折射率: 96.5609 cm^3
• 极化性: 34.77077 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.24
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6