N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 518164
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-3-12-14(9(2)21-19-12)16(20)18-13-8-10-6-4-5-7-11(10)15(13)17/h4-7,13,15H,3,8,17H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: YYZAAOJMIUTQNO-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-ethyl-5-methylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2861928
• LogD (pH = 7.4): 0.19646586
• Log P: 1.5304868
• Molar Refractivity: 81.0556 cm^3
• Polarizability: 30.433002 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: 1.45
• LOG S: -2.52
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3