[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl](1-phenoxypropan-2-yl)amine

• ChemBase编号: 387111
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(nnc1)CNC(COc1ccccc1)C)C1CCCCC1
• Canonical SMILES: CC(COc1ccccc1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H26N4O/c1-15(13-23-17-10-6-3-7-11-17)19-12-18-21-20-14-22(18)16-8-4-2-5-9-16/h3,6-7,10-11,14-16,19H,2,4-5,8-9,12-13H2,1H3
• InChIKey: UPEAJVQRGLDNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl](1-phenoxypropan-2-yl)amine
• IUPAC传统名: [(4-cyclohexyl-1,2,4-triazol-3-yl)methyl](1-phenoxypropan-2-yl)amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7867298
• LogD (pH = 7.4): 2.3408356
• Log P: 2.6094105
• 摩尔折射率: 92.6859 cm^3
• 极化性: 35.666027 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.57
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7