3-methyl-5-[(2S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 470726
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C)CCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-14-22-20(28-24-14)18-8-5-11-26(18)21(27)16-9-10-19-23-17(13-25(19)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3/t18-/m0/s1
• InChIKey: MWCVBUMHYPCUMC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[(2S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-methyl-5-[(2S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 6-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-phenylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8203752
• LogD (pH = 7.4): 3.0058572
• Log P: 3.0088513
• Molar Refractivity: 106.0388 cm^3
• Polarizability: 40.16736 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -2.77
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3