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

• ChemBase编号: 849560
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(c(nnc1)CN1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1CN1CCOCC1
• InChI: InChI=1S/C14H18N4O/c1-12-3-2-4-13(9-12)18-11-15-16-14(18)10-17-5-7-19-8-6-17/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: RUAYHGYZIPACAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96974224
• LogD (pH = 7.4): 1.0837768
• Log P: 1.0854428
• 摩尔折射率: 86.208 cm^3
• 极化性: 28.992756 Å^3
• 极化表面积: 43.18 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: 1.97
• LOG S: -1.76
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3