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

• ChemBase编号: 736824
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1nnc(o1)c1ccc(n1C)C)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-6-5-7-15(10-13)19-21-17(28-24-19)11-25(3)12-18-22-23-20(27-18)16-9-8-14(2)26(16)4/h5-10H,11-12H2,1-4H3
• InChIKey: IOMUXGYZFFQFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(methyl){[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-{[3-(3-methylphenyl)-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): 2.587272
• LogD (pH = 7.4): 2.8950703
• Log P: 2.9008205
• 摩尔折射率: 129.6456 cm^3
• 极化性: 40.74063 Å^3
• 极化表面积: 86.01 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: 1.96
• LOG S: -2.62
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6