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

• ChemBase ID: 397048
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: c1(nnc(o1)CCC(=O)N(C1CCOCC1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C1CCOCC1
• InChI: InChI=1S/C21H26ClN3O3/c1-25(17-9-13-27-14-10-17)19(26)8-7-18-23-24-20(28-18)21(11-2-12-21)15-3-5-16(22)6-4-15/h3-6,17H,2,7-14H2,1H3
• InChIKey: RQNSIMMZBVWHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-4-yl)propanamide
• IUPAC Traditional name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-4-yl)propanamide
• Synonyms: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(tetrahydro-2H-pyran-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.145501
• LogD (pH = 7.4): 2.1455011
• Log P: 2.1455011
• Molar Refractivity: 118.7448 cm^3
• Polarizability: 41.23948 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -4.63
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6