5-[(E)-2-phenylethenyl]-1,3-benzoxazole

• ChemBase ID: 518207
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: n1c2c(oc1)ccc(/C=C/c1ccccc1)c2
• Canonical SMILES: c1ccc(cc1)/C=C/c1ccc2c(c1)nco2
• InChI: InChI=1S/C15H11NO/c1-2-4-12(5-3-1)6-7-13-8-9-15-14(10-13)16-11-17-15/h1-11H/b7-6+
• InChIKey: CBMJDMDBJWFUAF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-phenylethenyl]-1,3-benzoxazole
• IUPAC Traditional name: 5-[(E)-2-phenylethenyl]-1,3-benzoxazole
• Synonyms: 5-[(E)-2-phenylvinyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6597044
• LogD (pH = 7.4): 3.6597064
• Log P: 3.6597064
• Molar Refractivity: 68.1779 cm^3
• Polarizability: 27.098047 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.2
• LOG S: -4.4
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2