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

• ChemBase编号: 400580
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C15H17N5O3/c1-21-8-7-14-16-15(23-18-14)13-10-20(19-17-13)9-11-3-5-12(22-2)6-4-11/h3-6,10H,7-9H2,1-2H3
• InChIKey: BCXYAGJAIQSSLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0744274
• LogD (pH = 7.4): 2.0744276
• Log P: 2.0744276
• 摩尔折射率: 105.5171 cm^3
• 极化性: 31.730053 Å^3
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.4
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 7