5-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(2-methylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 711502
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(c2nnn(c2)Cc2ccc(cc2)OC)onc1c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H17N5O2/c1-13-5-3-4-6-16(13)18-20-19(26-22-18)17-12-24(23-21-17)11-14-7-9-15(25-2)10-8-14/h3-10,12H,11H2,1-2H3
• InChIKey: IONATLJBAVGLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(2-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazol-4-yl}-3-(2-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.456363
• LogD (pH = 7.4): 4.4563637
• Log P: 4.4563637
• 摩尔折射率: 130.1922 cm^3
• 极化性: 37.58585 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.89
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5