N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 752632
• Molecular Formular: C19H13ClN2O3
• Molecular Mass: 352.77112
• Monoisotopic Mass: 352.06146997
• SMILES: c1(oc(C(=O)NCc2nc3c(o2)cccc3)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H13ClN2O3/c20-13-6-2-1-5-12(13)15-9-10-17(24-15)19(23)21-11-18-22-14-7-3-4-8-16(14)25-18/h1-10H,11H2,(H,21,23)
• InChIKey: SBLRMYABRZDMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chlorophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chlorophenyl)furan-2-carboxamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chlorophenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4233387
• LogD (pH = 7.4): 3.4233391
• Log P: 3.4233391
• Molar Refractivity: 92.8472 cm^3
• Polarizability: 37.79095 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.4
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 4