(2S,3R)-3-hydroxy-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanamide

• ChemBase ID: 721869
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C19H23N3O5/c1-11(23)17(18(20)24)21-19(25)16-9-15(27-22-16)10-26-14-7-6-12-4-2-3-5-13(12)8-14/h6-9,11,17,23H,2-5,10H2,1H3,(H2,20,24)(H,21,25)/t11-,17+/m1/s1
• InChIKey: RTDXIDKRJODKPJ-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.225885
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.346485
• LogD (pH = 7.4): 1.3464794
• Log P: 1.346485
• Molar Refractivity: 97.9018 cm^3
• Polarizability: 37.03212 Å^3
• Polar Surface Area: 127.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.66
• LOG S: -3.34
• Polar Surface Area: 127.68 Å^2
• Rotatable Bonds: 7