N-[(1S,2R)-2-aminocyclobutyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 522860
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(cc(no1)C(C)C)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: CC(c1noc(c1)C(=O)N[C@H]1CC[C@H]1N)C
• InChI: InChI=1S/C11H17N3O2/c1-6(2)9-5-10(16-14-9)11(15)13-8-4-3-7(8)12/h5-8H,3-4,12H2,1-2H3,(H,13,15)/t7-,8+/m1/s1
• InChIKey: VOFQWCDUIDJYAT-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.57093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5195968
• LogD (pH = 7.4): -1.3817888
• Log P: 0.43534878
• Molar Refractivity: 59.9767 cm^3
• Polarizability: 22.800467 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: -0.72
• LOG S: -1.52
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3