3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea

• ChemBase ID: 129399
• Molecular Formular: C17H13N5O2
• Molecular Mass: 319.31742
• Monoisotopic Mass: 319.10692468
• SMILES: O=C(Nc1c2ncccc2ncc1)Nc1ccc2nc(oc2c1)C
• Canonical SMILES: O=C(Nc1ccnc2c1nccc2)Nc1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)
• InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea
• IUPAC Traditional name: 3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea
• Synonyms: SB-334,867

Database IDs

• CAS Number: 249889-64-3
• PubChem SID: 162223693
• PubChem CID: 6604926
• CHEMBL: 291536
• Chemspider ID: 5037182
• IUPHAR ligand ID: 1703
• Wikipedia Title: SB-334,867

CALCULATED PROPERTIES

• Acid pKa: 10.376889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9089519
• LogD (pH = 7.4): 1.9136709
• Log P: 1.914172
• Molar Refractivity: 88.551 cm^3
• Polarizability: 35.06452 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true