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

• ChemBase ID: 546721
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H19N3O5/c1-25-17(23)8-4-10-21-19(24)15-11-14(27-22-15)12-26-16-7-2-5-13-6-3-9-20-18(13)16/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,21,24)
• InChIKey: COAHHECPNBBGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.18034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.591035
• LogD (pH = 7.4): 1.5919487
• Log P: 1.5919669
• Molar Refractivity: 96.2858 cm^3
• Polarizability: 37.880417 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.27
• LOG S: -4.99
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8