3-ethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazin-2-one

• ChemBase ID: 397512
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C18H21N3O4S/c1-3-14-17(22)19-8-9-21(14)18(23)13-10-12(25-20-13)11-24-15-6-4-5-7-16(15)26-2/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: WYNYARDCEJQDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• Synonyms: 3-ethyl-4-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0111065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9511325
• LogD (pH = 7.4): 1.9511316
• Log P: 1.9511325
• Molar Refractivity: 99.5644 cm^3
• Polarizability: 37.742764 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -2.7
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4