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

• ChemBase ID: 633944
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(cc(no1)C(C)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-9(2)12-8-14(21-19-12)16(20)18-13-7-10-5-3-4-6-11(10)15(13)17/h3-6,8-9,13,15H,7,17H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: HMAOJNKKRQGBDX-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.563378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0227104
• LogD (pH = 7.4): 0.4599869
• Log P: 1.793913
• Molar Refractivity: 80.3579 cm^3
• Polarizability: 30.512302 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: 0.92
• LOG S: -2.07
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3