1-{4-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase ID: 321520
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H27N3O2S/c1-17(28)19-4-8-21(9-5-19)27-14-12-26(13-15-27)16-23-18(2)29-24(25-23)20-6-10-22(30-3)11-7-20/h4-11H,12-16H2,1-3H3
• InChIKey: YNBFOSQYGGHCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]phenyl}ethanone
• Synonyms: 1-{4-[4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1-piperazinyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3359737
• LogD (pH = 7.4): 4.061806
• Log P: 4.086442
• Molar Refractivity: 134.7495 cm^3
• Polarizability: 47.712734 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -4.81
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5