N-[(2S)-4-methyl-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl]acetamide

• ChemBase ID: 410607
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12c(noc2CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)NC(=O)C)C
• InChI: InChI=1S/C24H27N3O3/c1-15(2)13-21(25-16(3)28)24(29)27-12-11-22-20(14-27)23(26-30-22)19-10-6-8-17-7-4-5-9-18(17)19/h4-10,15,21H,11-14H2,1-3H3,(H,25,28)/t21-/m0/s1
• InChIKey: BACUGNPXIQBTDN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.648994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.977414
• LogD (pH = 7.4): 2.977412
• Log P: 2.9774141
• Molar Refractivity: 115.7968 cm^3
• Polarizability: 46.729275 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.95
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4