2,6-di-tert-butyl-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase编号: 508509
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: n1c(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)onc1COC
• Canonical SMILES: COCc1noc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-17(2,3)12-8-11(9-13(15(12)21)18(4,5)6)16-19-14(10-22-7)20-23-16/h8-9,21H,10H2,1-7H3
• InChIKey: HWFGAWRFLUBUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-di-tert-butyl-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC传统名: 2,6-di-tert-butyl-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
• 别名: 2,6-di-tert-butyl-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.118059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.026269
• LogD (pH = 7.4): 5.0254526
• Log P: 5.0262794
• 摩尔折射率: 102.1662 cm^3
• 极化性: 35.26412 Å^3
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.71
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5