ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 445496
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1COC)CN(Cc1ccc(n2ncnc2)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)n1cncn1)CC
• InChI: InChI=1S/C16H20N6O2/c1-3-21(9-16-19-15(10-23-2)20-24-16)8-13-4-6-14(7-5-13)22-12-17-11-18-22/h4-7,11-12H,3,8-10H2,1-2H3
• InChIKey: CLCFQVYQXGLIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27375937
• LogD (pH = 7.4): 1.4113095
• Log P: 1.4884773
• 摩尔折射率: 92.5186 cm^3
• 极化性: 34.49672 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.41
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 8