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

• ChemBase编号: 759391
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc3c([nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H18N4O2/c26-21(16-8-9-17-15(13-16)10-11-22-17)25-12-4-7-18(25)20-23-19(24-27-20)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,18,22H,4,7,12H2
• InChIKey: QFLUVVCSJISOCO-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-indole
• IUPAC传统名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.910867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9590333
• LogD (pH = 7.4): 3.9590333
• Log P: 3.9590333
• 摩尔折射率: 113.2694 cm^3
• 极化性: 39.98475 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3