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

• ChemBase编号: 615779
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C24H26N4O2/c1-4-29-22-12-8-20(9-13-22)24-26-23(18(2)30-24)17-27(3)16-19-6-10-21(11-7-19)28-15-5-14-25-28/h5-15H,4,16-17H2,1-3H3
• InChIKey: PCANOJYECKSHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(4-ethoxyphenyl)-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): 2.2815146
• LogD (pH = 7.4): 3.8731945
• Log P: 4.171766
• 摩尔折射率: 129.2253 cm^3
• 极化性: 46.44578 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.02
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6