2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

• ChemBase ID: 569170
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C22H25N3O2/c1-17-5-10-21-20(16-17)23-22(27-21)25-14-12-24(13-15-25)11-3-4-18-6-8-19(26-2)9-7-18/h3-10,16H,11-15H2,1-2H3/b4-3+
• InChIKey: PMRVDALXAOMSAS-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• Synonyms: 2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Polarizability: 42.382378 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0279334
• LogD (pH = 7.4): 4.467395
• Log P: 4.649418
• Molar Refractivity: 109.1107 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -4.38