N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 360085
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-7-5-6-10-20(16)25-12-11-17(15-25)14-23-22(26)19-13-21(27-24-19)18-8-3-2-4-9-18/h2-10,13,17H,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: XQLRXNLBVCZAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(2-methylphenyl)-3-pyrrolidinyl]methyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.746678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6330495
• LogD (pH = 7.4): 3.8505037
• Log P: 3.854121
• Molar Refractivity: 107.2258 cm^3
• Polarizability: 41.098103 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.41
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5