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

• ChemBase ID: 739817
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1onc(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C14H15N3O2/c1-8-6-12(17-19-8)14(18)16-11-7-9-4-2-3-5-10(9)13(11)15/h2-6,11,13H,7,15H2,1H3,(H,16,18)/t11-,13-/m0/s1
• InChIKey: DCBLQJFNSZXHLS-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.522877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.732227
• LogD (pH = 7.4): -0.24955751
• Log P: 1.0844312
• Molar Refractivity: 71.4652 cm^3
• Polarizability: 26.840279 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.59
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2