{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 428972
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc2c(nc1C)cccc2)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C17H22N6O/c1-13-16(20-15-7-5-4-6-14(15)19-13)10-22(2)11-17-21-18-12-23(17)8-9-24-3/h4-7,12H,8-11H2,1-3H3
• InChIKey: ACWLXLLLHMTXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22081408
• LogD (pH = 7.4): 0.34686685
• Log P: 0.34873563
• 摩尔折射率: 93.1132 cm^3
• 极化性: 36.530064 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.44
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7