{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 657133
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(Cc1nc2c(nc1)cccc2)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H22N6O/c1-26(13-18-10-23-19-5-3-4-6-20(19)25-18)11-16-7-8-21(28-2)17(9-16)12-27-15-22-14-24-27/h3-10,14-15H,11-13H2,1-2H3
• InChIKey: VWNZUVVGSADGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80785185
• LogD (pH = 7.4): 2.1976676
• Log P: 2.3545625
• 摩尔折射率: 119.2368 cm^3
• 极化性: 42.50441 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: 1.74
• LOG S: -2.41
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7