{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 413233
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C23H23FN4O2/c1-16-21(26-23(30-16)18-7-10-20(24)22(13-18)29-3)15-27(2)14-17-5-8-19(9-6-17)28-12-4-11-25-28/h4-13H,14-15H2,1-3H3
• InChIKey: UZLWEXCXDGRTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0714889
• LogD (pH = 7.4): 3.6611884
• Log P: 3.9576597
• 摩尔折射率: 124.6931 cm^3
• 极化性: 44.228985 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.77
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6