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

• ChemBase编号: 325781
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(nn1C)/C=C/C1CCCCC1)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)/C=C/C1CCCCC1
• InChI: InChI=1S/C15H24N4O/c1-18-15(19-9-11-20-12-10-19)16-14(17-18)8-7-13-5-3-2-4-6-13/h7-8,13H,2-6,9-12H2,1H3/b8-7+
• InChIKey: OWBUMYBSTBYNES-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5807433
• LogD (pH = 7.4): 3.5808694
• Log P: 3.580871
• 摩尔折射率: 93.2079 cm^3
• 极化性: 30.31699 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.78
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3