methyl 4-(methylsulfanyl)-2-({5-[(quinolin-8-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase ID: 522992
• Molecular Formular: C20H21N3O5S
• Molecular Mass: 415.46284
• Monoisotopic Mass: 415.12019179
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H21N3O5S/c1-26-20(25)15(8-10-29-2)22-19(24)16-11-14(28-23-16)12-27-17-7-3-5-13-6-4-9-21-18(13)17/h3-7,9,11,15H,8,10,12H2,1-2H3,(H,22,24)
• InChIKey: CVARDCISQLCUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)-2-({5-[(quinolin-8-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)-2-({5-[(quinolin-8-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• Synonyms: methyl N-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2855537
• LogD (pH = 7.4): 2.2864683
• Log P: 2.2864854
• Molar Refractivity: 108.414 cm^3
• Polarizability: 42.780663 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.28
• LOG S: -5.72
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8