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

• ChemBase编号: 687680
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H25FN2O2/c1-4-12-24(17-8-6-5-7-9-17)14-19-15(2)26-21(23-19)16-10-11-18(22)20(13-16)25-3/h1,10-11,13,17H,5-9,12,14H2,2-3H3
• InChIKey: OZXWUZSJCVKOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(4-fluoro-3-methoxyphenyl)-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): 1.9155798
• LogD (pH = 7.4): 3.6420648
• Log P: 4.1747217
• 摩尔折射率: 110.3132 cm^3
• 极化性: 38.629143 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.26
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6