5-[3-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)propyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 821119
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc(n1)C)CCCc1nc(no1)c1c(OC)cccc1)C(C)(C)C
• Canonical SMILES: COc1ccccc1c1noc(n1)CCCc1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-20-16(24(22-13)19(2,3)4)11-8-12-17-21-18(23-26-17)14-9-6-7-10-15(14)25-5/h6-7,9-10H,8,11-12H2,1-5H3
• InChIKey: LJDMKHUBVGKVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)propyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)propyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[3-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)propyl]-3-(2-methoxyphenyl)-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): 3.875942
• LogD (pH = 7.4): 3.8765326
• Log P: 3.87654
• 摩尔折射率: 122.8459 cm^3
• 极化性: 38.176685 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.52
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7