5-cyclobutyl-N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 485757
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: o1c(nnc1C1CCC1)NC1Cc2c(OC1)cccc2
• Canonical SMILES: C1CC(C1)c1nnc(o1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O2/c1-2-7-13-11(4-1)8-12(9-19-13)16-15-18-17-14(20-15)10-5-3-6-10/h1-2,4,7,10,12H,3,5-6,8-9H2,(H,16,18)
• InChIKey: JMWISFSVPPMXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.202833
• LogD (pH = 7.4): 2.2016437
• Log P: 2.2028484
• Molar Refractivity: 76.6236 cm^3
• Polarizability: 28.142103 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.83
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3