5-(2-chloro-4-methoxyphenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 758392
• Molecular Formular: C21H21ClN2O4
• Molecular Mass: 400.85544
• Monoisotopic Mass: 400.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H21ClN2O4/c1-26-16-9-10-20(18(22)12-16)27-14-17-13-19(24-28-17)21(25)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,25)
• InChIKey: IQERHYQIKLFPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(3-phenylpropyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.188837
• LogD (pH = 7.4): 4.188831
• Log P: 4.188837
• Molar Refractivity: 107.293 cm^3
• Polarizability: 40.82132 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -6.34
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 8