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

• ChemBase编号: 356319
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)CC1OCCNC1
• Canonical SMILES: CSCCc1nn(c(n1)CC1CNCCO1)C1CCCCC1
• InChI: InChI=1S/C16H28N4OS/c1-22-10-7-15-18-16(11-14-12-17-8-9-21-14)20(19-15)13-5-3-2-4-6-13/h13-14,17H,2-12H2,1H3
• InChIKey: OVYZKAOTXYBKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16304718
• LogD (pH = 7.4): 1.5874872
• Log P: 2.5029318
• 摩尔折射率: 102.8744 cm^3
• 极化性: 35.619823 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.8
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6