5-cyclobutyl-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 789992
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: o1c(nnc1NCc1cc2c(OCCC2)cc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H19N3O2/c1-3-12(4-1)15-18-19-16(21-15)17-10-11-6-7-14-13(9-11)5-2-8-20-14/h6-7,9,12H,1-5,8,10H2,(H,17,19)
• InChIKey: AQVZJCMGNHBDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.699025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5103974
• LogD (pH = 7.4): 2.510195
• Log P: 2.5104022
• Molar Refractivity: 82.078 cm^3
• Polarizability: 29.974232 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.21
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4