4-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase编号: 640115
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1(c(nnc1)CN1CCOCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CN1CCOCC1)C
• InChI: InChI=1S/C15H20N4O2/c1-12-3-4-14(20-2)13(9-12)19-11-16-17-15(19)10-18-5-7-21-8-6-18/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: COZPAEPKHGLLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8652025
• LogD (pH = 7.4): 0.92692506
• Log P: 0.9277715
• 摩尔折射率: 92.6712 cm^3
• 极化性: 31.513369 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.91
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4