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

• ChemBase编号: 563037
• 分子式: C26H24N4O
• 平均质量: 408.49496
• 单一同位素质量: 408.19501141
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nccc2)ccc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc2c1cccc2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H24N4O/c1-19-25(28-26(31-19)24-13-6-10-21-9-3-4-12-23(21)24)18-29(2)17-20-8-5-11-22(16-20)30-15-7-14-27-30/h3-16H,17-18H2,1-2H3
• InChIKey: OPOKMHFYUFSBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9162269
• LogD (pH = 7.4): 4.575485
• Log P: 4.9621058
• 摩尔折射率: 134.4637 cm^3
• 极化性: 49.703987 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6