5-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 856742
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)19-22-20(27-23-19)17-10-7-13-25(17)21(26)18-12-11-16(24(18)3)15-8-5-4-6-9-15/h4-6,8-9,11-12,14,17H,7,10,13H2,1-3H3
• InChIKey: QYKLVHQDGAQWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8498237
• LogD (pH = 7.4): 3.849824
• Log P: 3.849824
• Molar Refractivity: 105.1443 cm^3
• Polarizability: 40.35173 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.05
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4