N-[(3-chlorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 322692
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C20H19ClN2O2/c1-14(16-7-3-2-4-8-16)10-18-12-19(25-23-18)20(24)22-13-15-6-5-9-17(21)11-15/h2-9,11-12,14H,10,13H2,1H3,(H,22,24)
• InChIKey: WNOOTNUIGUGYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(3-chlorobenzyl)-3-(2-phenylpropyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.357923
• LogD (pH = 7.4): 4.357888
• Log P: 4.3579245
• Molar Refractivity: 99.233 cm^3
• Polarizability: 37.413506 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.94
• LOG S: -6.38
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6