5-tert-butyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 438189
• 分子式: C11H17N5O3
• 平均质量: 267.28438
• 单一同位素质量: 267.13313943
• SMILES: o1c(nnc1NCc1nc(on1)COC)C(C)(C)C
• Canonical SMILES: COCc1onc(n1)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C11H17N5O3/c1-11(2,3)9-14-15-10(18-9)12-5-7-13-8(6-17-4)19-16-7/h5-6H2,1-4H3,(H,12,15)
• InChIKey: UZDHSQPORILOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.672766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1144516
• LogD (pH = 7.4): 1.092959
• Log P: 1.1147338
• 摩尔折射率: 70.4273 cm^3
• 极化性: 24.951315 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.47
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6