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

• ChemBase ID: 831659
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C23H25N3O2/c1-25(16-19-11-5-6-12-20(19)17-26-13-7-8-14-26)23(27)21-15-22(28-24-21)18-9-3-2-4-10-18/h2-6,9-12,15H,7-8,13-14,16-17H2,1H3
• InChIKey: WCDNMJYFWAQQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4435954
• LogD (pH = 7.4): 2.021518
• Log P: 3.6605277
• Molar Refractivity: 111.7098 cm^3
• Polarizability: 43.408424 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.75
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6