N-[(2-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 574409
• Molecular Formular: C24H22N2O3
• Molecular Mass: 386.44308
• Monoisotopic Mass: 386.16304257
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1onc(c1)CCc1ccccc1)cccc2
• InChI: InChI=1S/C24H22N2O3/c1-28-22-14-12-18-9-5-6-10-20(18)21(22)16-25-24(27)23-15-19(26-29-23)13-11-17-7-3-2-4-8-17/h2-10,12,14-15H,11,13,16H2,1H3,(H,25,27)
• InChIKey: RARSFRPMNFCBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(2-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[(2-methoxy-1-naphthyl)methyl]-3-(2-phenylethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.785074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.298665
• LogD (pH = 7.4): 4.2986646
• Log P: 4.298666
• Molar Refractivity: 112.793 cm^3
• Polarizability: 43.73551 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -6.43
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6