5-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 615126
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: o1c(nnc1NCCC1N(CCC1)C)C(C)(C)C
• Canonical SMILES: CN1CCCC1CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H24N4O/c1-13(2,3)11-15-16-12(18-11)14-8-7-10-6-5-9-17(10)4/h10H,5-9H2,1-4H3,(H,14,16)
• InChIKey: LXWNSAIZFVDULC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.024411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.631714
• LogD (pH = 7.4): -0.047144078
• Log P: 1.5784836
• 摩尔折射率: 74.8895 cm^3
• 极化性: 27.555937 Å^3
• 极化表面积: 54.19 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: 1.61
• LOG S: -1.8
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5