6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 849227
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H18N4O2/c26-21(16-9-8-14-10-11-22-17(14)13-16)25-12-4-7-18(25)20-23-19(24-27-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18,22H,4,7,12H2
• InChIKey: MLLJNGGUBNBAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 6-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9590333
• LogD (pH = 7.4): 3.9590333
• Log P: 3.9590333
• Molar Refractivity: 113.2694 cm^3
• Polarizability: 39.987354 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.89
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3