3-(2-methoxyethyl)-5-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 651904
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H17N5O2/c1-24-10-9-17-19-18(25-21-17)16-12-23(22-20-16)11-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,12H,9-11H2,1H3
• InChIKey: GUHKDVNHTNIIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[1-(naphthalen-1-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]-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): 3.2713814
• LogD (pH = 7.4): 3.2713816
• Log P: 3.2713816
• 摩尔折射率: 115.5041 cm^3
• 极化性: 36.662773 Å^3
• 极化表面积: 78.86 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: 0
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6