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

• ChemBase编号: 828588
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: c1(nc(c(o1)C)CN(C1CCCCC1)CC#C)c1c(cc(cc1)OC)F
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C21H25FN2O2/c1-4-12-24(16-8-6-5-7-9-16)14-20-15(2)26-21(23-20)18-11-10-17(25-3)13-19(18)22/h1,10-11,13,16H,5-9,12,14H2,2-3H3
• InChIKey: IXGHRIYMZNJPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(2-fluoro-4-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): 1.9325964
• LogD (pH = 7.4): 3.6547852
• Log P: 4.1747217
• 摩尔折射率: 110.3132 cm^3
• 极化性: 38.633667 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: 4.84
• LOG S: -4.17
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6