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

• ChemBase ID: 576600
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2ccc(C(=O)C)cc2)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C22H25N3O2S/c1-15-4-9-21(28-15)22-23-20(17(3)27-22)14-24-10-12-25(13-11-24)19-7-5-18(6-8-19)16(2)26/h4-9H,10-14H2,1-3H3
• InChIKey: KJWYCJJUQYSYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(4-{[5-methyl-2-(5-methyl-2-thienyl)-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): 3.32489
• LogD (pH = 7.4): 3.867233
• Log P: 3.8812337
• Molar Refractivity: 123.9368 cm^3
• Polarizability: 43.2517 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -4.65
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5