N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 795093
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(oc(nn1)C)N[C@H]1[C@H](OCc2ccccc2)CCCC1
• Canonical SMILES: Cc1nnc(o1)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c1-12-18-19-16(21-12)17-14-9-5-6-10-15(14)20-11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,17,19)/t14-,15-/m1/s1
• InChIKey: GFYHCJNLPDHTGZ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-5-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-5-methyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.203475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3267362
• LogD (pH = 7.4): 2.3260968
• Log P: 2.326745
• Molar Refractivity: 82.8309 cm^3
• Polarizability: 30.788313 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.74
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5