(3-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

• ChemBase编号: 661282
• 分子式: C11H17N5O3
• 平均质量: 267.28438
• 单一同位素质量: 267.13313943
• SMILES: o1c(nnc1NCCc1nc(on1)CO)C(C)(C)C
• Canonical SMILES: OCc1onc(n1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C11H17N5O3/c1-11(2,3)9-14-15-10(18-9)12-5-4-7-13-8(6-17)19-16-7/h17H,4-6H2,1-3H3,(H,12,15)
• InChIKey: FQMVZGCWSBABBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol
• IUPAC传统名: (3-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol
• 别名: (3-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

理论计算性质

JChem

• LogD (pH = 5.5): 0.7326262
• LogD (pH = 7.4): 0.73261344
• Log P: 0.73263496
• 摩尔折射率: 70.3755 cm^3
• 极化性: 24.813095 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.691792
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.11
• LOG S: -2.55
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2