2-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 549359
• Molecular Formular: C20H17FN4O4
• Molecular Mass: 396.3717832
• Monoisotopic Mass: 396.12338326
• SMILES: n1c(noc1COC)CNC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C20H17FN4O4/c1-27-11-19-24-17(25-29-19)10-22-20(26)13-6-7-15-16(8-13)28-18(23-15)9-12-4-2-3-5-14(12)21/h2-8H,9-11H2,1H3,(H,22,26)
• InChIKey: NPPFFYWMUVNQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6251934
• LogD (pH = 7.4): 2.6251955
• Log P: 2.6251955
• Molar Refractivity: 101.7107 cm^3
• Polarizability: 38.671036 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.83
• LOG S: -3.65
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7