N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 499828
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: o1c(nnc1NCCc1nc(no1)Cc1ccccc1)C1CC1
• Canonical SMILES: C(Nc1nnc(o1)C1CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-2-4-11(5-3-1)10-13-18-14(23-21-13)8-9-17-16-20-19-15(22-16)12-6-7-12/h1-5,12H,6-10H2,(H,17,20)
• InChIKey: PUGBGIMINGIFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2808437
• LogD (pH = 7.4): 2.2808328
• Log P: 2.2808528
• 摩尔折射率: 87.092 cm^3
• 极化性: 31.01279 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.78
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7