2,6-dimethyl-4-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]phenyl acetate

• ChemBase编号: 604629
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(ncnc1)c1c(CNCc2cc(c(c(c2)C)OC(=O)C)C)cccc1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H22N4O2/c1-14-8-17(9-15(2)20(14)26-16(3)25)10-21-11-18-6-4-5-7-19(18)24-13-22-12-23-24/h4-9,12-13,21H,10-11H2,1-3H3
• InChIKey: XTMOULKYBFMUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-[({[2-(1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]phenyl acetate
• 别名: 2,6-dimethyl-4-({[2-(1H-1,2,4-triazol-1-yl)benzyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22383673
• LogD (pH = 7.4): 1.6489134
• Log P: 3.2894704
• 摩尔折射率: 102.6692 cm^3
• 极化性: 39.27907 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7