N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 823063
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(cc(cc1)F)F
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O/c1-3-11-24(16-7-5-4-6-8-16)13-19-14(2)25-20(23-19)17-10-9-15(21)12-18(17)22/h1,9-10,12,16H,4-8,11,13H2,2H3
• InChIKey: YRLUQGMTGDTCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2345707
• LogD (pH = 7.4): 3.9563458
• Log P: 4.475095
• 摩尔折射率: 104.0664 cm^3
• 极化性: 35.78631 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.62
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6