1-(4-hydroxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 398791
• Molecular Formular: C19H18N4O5
• Molecular Mass: 382.37002
• Monoisotopic Mass: 382.1277197
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ncoc2)Cc2ncoc2)C1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CC(CC1=O)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H18N4O5/c24-17-3-1-16(2-4-17)23-6-13(5-18(23)25)19(26)22(7-14-9-27-11-20-14)8-15-10-28-12-21-15/h1-4,9-13,24H,5-8H2
• InChIKey: FVAWMFASPIZVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(4-hydroxyphenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.410061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48686093
• LogD (pH = 7.4): -0.49100378
• Log P: -0.48680583
• Molar Refractivity: 96.2142 cm^3
• Polarizability: 36.76907 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.88
• LOG S: -2.55
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 6