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

• ChemBase编号: 719260
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n(nc(n1)COc1cc(F)ccc1)C1CCCCC1)CC1OCCNC1
• Canonical SMILES: Fc1cccc(c1)OCc1nn(c(n1)CC1CNCCO1)C1CCCCC1
• InChI: InChI=1S/C20H27FN4O2/c21-15-5-4-8-17(11-15)27-14-19-23-20(12-18-13-22-9-10-26-18)25(24-19)16-6-2-1-3-7-16/h4-5,8,11,16,18,22H,1-3,6-7,9-10,12-14H2
• InChIKey: BEPDKGWGQWMQLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5068628
• LogD (pH = 7.4): 2.2578647
• Log P: 3.166078
• 摩尔折射率: 111.9717 cm^3
• 极化性: 38.907043 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.9
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6