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

• ChemBase编号: 374823
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(C1CCCCC1)CC#C
• InChI: InChI=1S/C22H28N2O2/c1-4-15-24(18-11-7-6-8-12-18)16-20-17(3)26-22(23-20)19-13-9-10-14-21(19)25-5-2/h1,9-10,13-14,18H,5-8,11-12,15-16H2,2-3H3
• InChIKey: BZBGYPRQLVLNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.143546
• LogD (pH = 7.4): 3.8665457
• Log P: 4.388828
• 摩尔折射率: 114.8454 cm^3
• 极化性: 40.838573 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.59
• LOG S: -4.39
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6