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

• ChemBase编号: 353211
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1nc(no1)COC)CC)C
• Canonical SMILES: COCc1noc(n1)CN(Cc1cc(n(c1C)n1cnnc1)C)CC
• InChI: InChI=1S/C16H23N7O2/c1-5-21(8-16-19-15(9-24-4)20-25-16)7-14-6-12(2)23(13(14)3)22-10-17-18-11-22/h6,10-11H,5,7-9H2,1-4H3
• InChIKey: MIMVXRMBHSPGHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4233767
• LogD (pH = 7.4): -0.31645492
• Log P: -0.24545752
• 摩尔折射率: 100.4914 cm^3
• 极化性: 35.093132 Å^3
• 极化表面积: 87.03 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: 0.28
• LOG S: -2.25
• 极化表面积: 87.03 Å^2
• 可自由旋转的化学键: 8