2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 501470
• Molecular Formular: C19H16ClFN2O4
• Molecular Mass: 390.7927432
• Monoisotopic Mass: 390.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H16ClFN2O4/c1-23(9-12-3-2-4-14(24)7-12)19(25)16-10-27-18(22-16)11-26-17-6-5-13(21)8-15(17)20/h2-8,10,24H,9,11H2,1H3
• InChIKey: OBJYXYVEOUDDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-hydroxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-hydroxybenzyl)-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4065502
• LogD (pH = 7.4): 3.402449
• Log P: 3.4066026
• Molar Refractivity: 97.2847 cm^3
• Polarizability: 36.824856 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.25
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6