methyl (2S)-3-methyl-2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate

• ChemBase ID: 774168
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O5/c1-10(2)15(17(22)23-4)19-16(21)14-7-13(25-20-14)9-24-12-6-5-11(3)18-8-12/h5-8,10,15H,9H2,1-4H3,(H,19,21)/t15-/m0/s1
• InChIKey: MUZIIAZWRHTMHB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• Synonyms: methyl N-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0698831
• LogD (pH = 7.4): 1.2751529
• Log P: 1.2785954
• Molar Refractivity: 88.8342 cm^3
• Polarizability: 34.05073 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -4.08
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 6