5-tert-butyl-N-{3-[cyclopentyl(methyl)amino]propyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 575235
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: o1c(nnc1NCCCN(C1CCCC1)C)C(C)(C)C
• Canonical SMILES: CN(C1CCCC1)CCCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C15H28N4O/c1-15(2,3)13-17-18-14(20-13)16-10-7-11-19(4)12-8-5-6-9-12/h12H,5-11H2,1-4H3,(H,16,18)
• InChIKey: FGDDBLIQQAIJCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.051076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0117037
• LogD (pH = 7.4): -0.32321033
• Log P: 2.350713
• 摩尔折射率: 84.0915 cm^3
• 极化性: 31.233793 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.85
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7