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

• ChemBase编号: 390843
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: o1c(nnc1NCc1nc(no1)Cc1ccccc1)C1CC1
• Canonical SMILES: C1CC1c1nnc(o1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H15N5O2/c1-2-4-10(5-3-1)8-12-17-13(22-20-12)9-16-15-19-18-14(21-15)11-6-7-11/h1-5,11H,6-9H2,(H,16,19)
• InChIKey: GQGNERUAVWVJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.43418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.089584
• LogD (pH = 7.4): 2.0530682
• Log P: 2.0900724
• 摩尔折射率: 82.3926 cm^3
• 极化性: 29.256737 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.0
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6