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

• ChemBase ID: 711497
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-10(2)7-12-9-15(22-20-12)17(21)19-14-8-11-5-3-4-6-13(11)16(14)18/h3-6,9-10,14,16H,7-8,18H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: WLCFCIBQINKRGI-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.570666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8341096
• LogD (pH = 7.4): 0.6485874
• Log P: 1.9825144
• Molar Refractivity: 84.933 cm^3
• Polarizability: 32.351597 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: 1.45
• LOG S: -2.62
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4