N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}cyclopentanamine

• ChemBase ID: 325655
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: n1oc(cc1CC(C)C)CNC1CCCC1
• Canonical SMILES: CC(Cc1noc(c1)CNC1CCCC1)C
• InChI: InChI=1S/C13H22N2O/c1-10(2)7-12-8-13(16-15-12)9-14-11-5-3-4-6-11/h8,10-11,14H,3-7,9H2,1-2H3
• InChIKey: FFLTUXOYGHHIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}cyclopentanamine
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.136856E-4
• LogD (pH = 7.4): 1.6991625
• Log P: 2.7343369
• Molar Refractivity: 65.4067 cm^3
• Polarizability: 25.438305 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -2.11
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5