3-tert-butyl-5-{[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 543832
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1Cn1nnc(c1)CCc1ccccc1)C(C)(C)C
• Canonical SMILES: CC(c1noc(n1)Cn1nnc(c1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C17H21N5O/c1-17(2,3)16-18-15(23-20-16)12-22-11-14(19-21-22)10-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: POFUTYYMDMHGJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.140327 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2398567
• LogD (pH = 7.4): 4.239861
• Log P: 4.239861
• 摩尔折射率: 100.1153 cm^3

Provided by Chembridge

• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.04