N-[(2,4-difluorophenyl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 519906
• Molecular Formular: C21H21F2N3O3
• Molecular Mass: 401.4065464
• Monoisotopic Mass: 401.15509799
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O3/c1-28-18-5-3-2-4-14(18)7-10-20-25-26-21(29-20)11-9-19(27)24-13-15-6-8-16(22)12-17(15)23/h2-6,8,12H,7,9-11,13H2,1H3,(H,24,27)
• InChIKey: DLKHKUNWFLRMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(2,4-difluorobenzyl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.443076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5735254
• LogD (pH = 7.4): 2.573525
• Log P: 2.5735254
• Molar Refractivity: 104.3087 cm^3
• Polarizability: 38.673454 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -5.56
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8