3-methyl-6-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzoxazole

• ChemBase ID: 357385
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: n1c(noc1COc1cc2c(c(no2)C)cc1)COc1ccccc1
• Canonical SMILES: Cc1noc2c1ccc(c2)OCc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H15N3O4/c1-12-15-8-7-14(9-16(15)24-20-12)23-11-18-19-17(21-25-18)10-22-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
• InChIKey: IRVBDTHCTFZEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzoxazole
• IUPAC Traditional name: 3-methyl-6-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzoxazole
• Synonyms: 3-methyl-6-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2491481
• LogD (pH = 7.4): 3.249151
• Log P: 3.249151
• Molar Refractivity: 90.0246 cm^3
• Polarizability: 34.93069 Å^3
• Polar Surface Area: 83.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.88
• LOG S: -4.12
• Polar Surface Area: 83.41 Å^2
• Rotatable Bonds: 6