5-(4-chloro-2-methoxyphenoxymethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 728116
• Molecular Formular: C22H23ClN2O4
• Molecular Mass: 414.88202
• Monoisotopic Mass: 414.13463491
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C22H23ClN2O4/c1-4-15-5-7-16(8-6-15)13-25(2)22(26)19-12-18(29-24-19)14-28-20-10-9-17(23)11-21(20)27-3/h5-12H,4,13-14H2,1-3H3
• InChIKey: ZSLPBFXACIZCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6372733
• LogD (pH = 7.4): 4.6372733
• Log P: 4.6372733
• Molar Refractivity: 112.4759 cm^3
• Polarizability: 42.553864 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -5.36
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6