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

• ChemBase编号: 544942
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C15H18N4O2/c1-12-4-2-3-5-13(12)10-19-11-14(16-17-19)15(20)18-6-8-21-9-7-18/h2-5,11H,6-10H2,1H3
• InChIKey: ZTRSCKYUBHIBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7234668
• LogD (pH = 7.4): 1.7234669
• Log P: 1.7234669
• 摩尔折射率: 90.5465 cm^3
• 极化性: 29.57621 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3