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

• ChemBase编号: 846953
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nccc2)ccc1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C27H26N4O2/c1-19-25(18-30(2)17-20-8-6-9-21(16-20)31-15-7-14-28-31)29-27(33-19)24-12-13-26(32-3)23-11-5-4-10-22(23)24/h4-16H,17-18H2,1-3H3
• InChIKey: GPDJLHUDSOWEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[3-(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): 2.7553222
• LogD (pH = 7.4): 4.415819
• Log P: 4.804435
• 摩尔折射率: 140.9269 cm^3
• 极化性: 52.17653 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: 4.99
• LOG S: -5.48
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6