3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase ID: 478260
• Molecular Formular: C19H19ClN4O3
• Molecular Mass: 386.83216
• Monoisotopic Mass: 386.11456817
• SMILES: c1(nnc(o1)CCC(=O)NCc1nocc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1ccon1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN4O3/c20-14-4-2-13(3-5-14)19(9-1-10-19)18-23-22-17(27-18)7-6-16(25)21-12-15-8-11-26-24-15/h2-5,8,11H,1,6-7,9-10,12H2,(H,21,25)
• InChIKey: PTUNGGJSGXPVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• Synonyms: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-isoxazolylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1311293
• LogD (pH = 7.4): 2.1311288
• Log P: 2.1311295
• Molar Refractivity: 110.905 cm^3
• Polarizability: 37.69291 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -5.28
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7