6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-1-ol

• ChemBase ID: 631430
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CCCCCCO
• Canonical SMILES: OCCCCCCc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C15H20N2O2/c1-12-16-17-15(19-12)14-9-7-13(8-10-14)6-4-2-3-5-11-18/h7-10,18H,2-6,11H2,1H3
• InChIKey: XMKAESONAKGTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-1-ol
• IUPAC Traditional name: 6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-1-ol
• Synonyms: 6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4021065
• LogD (pH = 7.4): 2.4021065
• Log P: 2.4021065
• Molar Refractivity: 86.5008 cm^3
• Polarizability: 29.065683 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.53
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 7