2-[4-(4-methoxy-3-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 558577
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1c(oc(n1)C)c1ccc(c2cc(c(cc2)OC)C)cc1
• Canonical SMILES: COc1ccc(cc1C)c1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C17H16N2O2/c1-11-10-15(8-9-16(11)20-3)13-4-6-14(7-5-13)17-19-18-12(2)21-17/h4-10H,1-3H3
• InChIKey: ISVIFOYDMBISLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxy-3-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[4-(4-methoxy-3-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-(4'-methoxy-3'-methylbiphenyl-4-yl)-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.37
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.105496
• LogD (pH = 7.4): 3.105496
• Log P: 3.105496
• Molar Refractivity: 93.1665 cm^3
• Polarizability: 32.7356 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3