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

• ChemBase编号: 661569
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(oc(nn1)C(C)(C)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C13H23N3O2/c1-12(2,3)10-14-15-11(18-10)16(4)8-13(9-17)6-5-7-13/h17H,5-9H2,1-4H3
• InChIKey: ZMCJONLGIHBGMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9919559
• LogD (pH = 7.4): 1.9919562
• Log P: 1.9919562
• 摩尔折射率: 71.7444 cm^3
• 极化性: 26.670929 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.1
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5