ethyl({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 370698
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(nc(c(o1)C)CN(CC(=C)C)CC)c1c(cc(cc1)OC)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1F)OC)CC(=C)C
• InChI: InChI=1S/C18H23FN2O2/c1-6-21(10-12(2)3)11-17-13(4)23-18(20-17)15-8-7-14(22-5)9-16(15)19/h7-9H,2,6,10-11H2,1,3-5H3
• InChIKey: ZLZSUNQNQUCOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3134261
• LogD (pH = 7.4): 3.013935
• Log P: 3.4787872
• 摩尔折射率: 99.9121 cm^3
• 极化性: 34.69202 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.91
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5