1-{2-[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}cyclopentan-1-ol

• ChemBase ID: 735122
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: n1c(cc(o1)CN(CCC1(O)CCCC1)C)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN(CCC1(O)CCCC1)C)C
• InChI: InChI=1S/C15H26N2O2/c1-12(2)14-10-13(19-16-14)11-17(3)9-8-15(18)6-4-5-7-15/h10,12,18H,4-9,11H2,1-3H3
• InChIKey: KSIYQOHXLBIBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}cyclopentan-1-ol
• IUPAC Traditional name: 1-(2-{[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• Synonyms: 1-{2-[[(3-isopropylisoxazol-5-yl)methyl](methyl)amino]ethyl}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11124011
• LogD (pH = 7.4): 1.6318918
• Log P: 2.2224097
• Molar Refractivity: 77.1736 cm^3
• Polarizability: 29.742125 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -1.88
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6