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

• ChemBase编号: 452515
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1CNC(c1ccc(n2ncnc2)cc1)C)c1c(C)cccc1
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20N6O/c1-14-5-3-4-6-18(14)20-24-19(27-25-20)11-22-15(2)16-7-9-17(10-8-16)26-13-21-12-23-26/h3-10,12-13,15,22H,11H2,1-2H3
• InChIKey: KTVYBGUXXVZYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.243234
• LogD (pH = 7.4): 3.5791757
• Log P: 3.7139482
• 摩尔折射率: 116.2686 cm^3
• 极化性: 40.31696 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.68
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6