[(4-ethylphenyl)methyl]({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 608787
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1nc(oc1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H23FN2O/c1-4-16-8-10-17(11-9-16)13-24(3)14-20-15(2)25-21(23-20)18-6-5-7-19(22)12-18/h5-12H,4,13-14H2,1-3H3
• InChIKey: SKJBKJPPUFGSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl]({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(4-ethylphenyl)methyl]({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (4-ethylbenzyl){[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0575068
• LogD (pH = 7.4): 4.6678977
• Log P: 4.9875026
• 摩尔折射率: 109.5104 cm^3
• 极化性: 38.24959 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.74
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5