3-methyl-1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 644777
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCn1c(nnc1)C
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCn1cnnc1C
• InChI: InChI=1S/C14H15N5O/c1-10-14(20)19(8-7-18-9-15-17-11(18)2)13-6-4-3-5-12(13)16-10/h3-6,9H,7-8H2,1-2H3
• InChIKey: XBMBFGNPNOQFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]quinoxalin-2-one
• 别名: 3-methyl-1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16139339
• LogD (pH = 7.4): 0.1625466
• Log P: 0.16256133
• 摩尔折射率: 78.6679 cm^3
• 极化性: 28.015572 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.44
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3