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

• ChemBase ID: 335298
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-9(2)14-8-13(19-21-14)16(20)18-12-7-10-5-3-4-6-11(10)15(12)17/h3-6,8-9,12,15H,7,17H2,1-2H3,(H,18,20)/t12-,15-/m0/s1
• InChIKey: LHZQSWHACBRURC-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4921255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.84473145
• LogD (pH = 7.4): 0.6379382
• Log P: 1.9719265
• Molar Refractivity: 80.4608 cm^3
• Polarizability: 30.514639 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: 1.12
• LOG S: -2.24
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3