N-[(1S,2R)-2-aminocyclobutyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 357157
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(C(=O)N[C@@H]2[C@@H](CC2)N)c(noc1C)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-9-13(15(19)17-12-8-7-11(12)16)14(18-20-9)10-5-3-2-4-6-10/h2-6,11-12H,7-8,16H2,1H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: PGZNTWBDFVVQAX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5819083
• LogD (pH = 7.4): -0.44433016
• Log P: 1.3730924
• Molar Refractivity: 76.2202 cm^3
• Polarizability: 30.028904 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -2.59
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3