N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 778473
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(noc(c1)CCC)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: CCCc1onc(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-5-11-9-14(19-21-11)16(20)18-13-8-10-6-3-4-7-12(10)15(13)17/h3-4,6-7,9,13,15H,2,5,8,17H2,1H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: YRVCIPKRCWYRFB-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-propylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.504481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7651357
• LogD (pH = 7.4): 0.7175338
• Log P: 2.0515223
• Molar Refractivity: 80.5902 cm^3
• Polarizability: 30.515013 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.4
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4