methyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 790933
• 分子式: C24H21N5O2
• 平均质量: 411.45584
• 单一同位素质量: 411.16952494
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccncc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc2c1cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C24H21N5O2/c1-16-21(26-24(30-16)20-9-5-7-17-6-3-4-8-19(17)20)14-29(2)15-22-27-23(28-31-22)18-10-12-25-13-11-18/h3-13H,14-15H2,1-2H3
• InChIKey: UKBAMZNTAKSCLK-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-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6404116
• LogD (pH = 7.4): 4.0969834
• Log P: 4.1074057
• 摩尔折射率: 139.2993 cm^3
• 极化性: 47.01702 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.79
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6