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

• ChemBase编号: 616660
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(C)cccc1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-4-14-23(18-11-6-5-7-12-18)15-20-17(3)24-21(22-20)19-13-9-8-10-16(19)2/h1,8-10,13,18H,5-7,11-12,14-15H2,2-3H3
• InChIKey: NIWYRCXSEPVCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[5-methyl-2-(2-methylphenyl)-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): 2.442417
• LogD (pH = 7.4): 4.1692853
• Log P: 4.7031126
• 摩尔折射率: 108.6748 cm^3
• 极化性: 38.25895 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: 4.8
• LOG S: -4.12
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6