5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 318553
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H16N6O2/c26-19(13-8-9-14-15(11-13)22-24-21-14)25-10-4-7-16(25)18-20-17(23-27-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,21,22,24)
• InChIKey: NGEFLHWAORGCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.201744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.125187
• LogD (pH = 7.4): 3.0642955
• Log P: 3.126026
• 摩尔折射率: 110.183 cm^3
• 极化性: 38.22135 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3