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

• ChemBase ID: 405467
• Molecular Formular: C15H26N2O
• Molecular Mass: 250.37974
• Monoisotopic Mass: 250.20451346
• SMILES: n1oc(cc1CNC1CCCCCC1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC1CCCCCC1)C
• InChI: InChI=1S/C15H26N2O/c1-12(2)9-15-10-14(17-18-15)11-16-13-7-5-3-4-6-8-13/h10,12-13,16H,3-9,11H2,1-2H3
• InChIKey: UONQBLDXGAXCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8900282
• LogD (pH = 7.4): 2.5717063
• Log P: 3.6751225
• Molar Refractivity: 74.6643 cm^3
• Polarizability: 29.126537 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: 3.81
• LOG S: -3.27
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5