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

• ChemBase ID: 337352
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H17N5O2/c26-20(14-7-6-13-8-10-22-16(13)12-14)25-11-3-5-17(25)19-23-18(24-27-19)15-4-1-2-9-21-15/h1-2,4,6-10,12,17,22H,3,5,11H2
• InChIKey: XXJPMDPCORQUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.112379
• LogD (pH = 7.4): 3.112379
• Log P: 3.112379
• Molar Refractivity: 110.7405 cm^3
• Polarizability: 39.095573 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.62
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3