5-cyclobutyl-N-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 550503
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: o1c(nnc1NCc1c(OC)cccc1)C1CCC1
• Canonical SMILES: COc1ccccc1CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H17N3O2/c1-18-12-8-3-2-5-11(12)9-15-14-17-16-13(19-14)10-6-4-7-10/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,15,17)
• InChIKey: ZAOOUUGYRXECMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-(2-methoxybenzyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.566705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0259414
• LogD (pH = 7.4): 2.025664
• Log P: 2.0259452
• Molar Refractivity: 74.1674 cm^3
• Polarizability: 27.098644 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: 2.21
• LOG S: -3.23
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5