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

• ChemBase ID: 421481
• Molecular Formular: C20H21ClN4O3
• Molecular Mass: 400.85874
• Monoisotopic Mass: 400.13021823
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1nocc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)Cc1ccon1
• InChI: InChI=1S/C20H21ClN4O3/c1-25(13-16-9-12-27-24-16)18(26)8-7-17-22-23-19(28-17)20(10-2-11-20)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,13H2,1H3
• InChIKey: KBLJUDDUHMSSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3548052
• LogD (pH = 7.4): 2.3548055
• Log P: 2.3548055
• Molar Refractivity: 115.8017 cm^3
• Polarizability: 39.521805 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.66
• LOG S: -4.82
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 7