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

• ChemBase ID: 830789
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ncoc2)Cc2ncoc2)C1)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H22N4O4/c1-17(2,3)21-5-12(4-15(21)22)16(23)20(6-13-8-24-10-18-13)7-14-9-25-11-19-14/h8-12H,4-7H2,1-3H3
• InChIKey: DAWADTIVGICHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7872414
• LogD (pH = 7.4): -0.7872393
• Log P: -0.7872393
• Molar Refractivity: 88.2613 cm^3
• Polarizability: 33.932884 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.98
• LOG S: -2.2
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6