(2S)-2-amino-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pentan-1-one

• ChemBase ID: 539415
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](N)CCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)N
• InChI: InChI=1S/C21H23N3O2/c1-2-6-18(22)21(25)24-12-11-19-17(13-24)20(23-26-19)16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10,18H,2,6,11-13,22H2,1H3/t18-/m0/s1
• InChIKey: KOHCUMVLRGVOSQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pentan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pentan-1-one
• Synonyms: ((1S)-1-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}butyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19203995
• LogD (pH = 7.4): 1.8046156
• Log P: 2.8715484
• Molar Refractivity: 101.8044 cm^3
• Polarizability: 41.559246 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.34
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4