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

• ChemBase编号: 432202
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1cscc1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C18H22N2OS/c1-3-10-20(16-7-5-4-6-8-16)12-17-14(2)21-18(19-17)15-9-11-22-13-15/h1,9,11,13,16H,4-8,10,12H2,2H3
• InChIKey: RCIJDOKGYCCQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[5-methyl-2-(3-thienyl)-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): 1.718309
• LogD (pH = 7.4): 3.442969
• Log P: 3.970133
• 摩尔折射率: 100.7394 cm^3
• 极化性: 35.127678 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: 4.52
• LOG S: -3.98
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6