N-[(1S,2R)-2-aminocyclobutyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase ID: 549112
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(Cc1ccc2c(c1)NC(=O)CO2)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C14H17N3O3/c15-9-2-3-10(9)16-13(18)6-8-1-4-12-11(5-8)17-14(19)7-20-12/h1,4-5,9-10H,2-3,6-7,15H2,(H,16,18)(H,17,19)/t9-,10+/m1/s1
• InChIKey: GCXXPVIQHMTYSK-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.59574
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4175935
• LogD (pH = 7.4): -2.2802136
• Log P: -0.4625565
• Molar Refractivity: 73.6828 cm^3
• Polarizability: 28.238096 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.78
• LOG S: -1.0
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3