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

• ChemBase ID: 519482
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O3/c1-27-18-7-3-4-15(13-18)8-10-20-24-25-21(28-20)11-9-19(26)23-14-16-5-2-6-17(22)12-16/h2-7,12-13H,8-11,14H2,1H3,(H,23,26)
• InChIKey: ASDXQXJHBBLTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4308233
• LogD (pH = 7.4): 2.4308233
• Log P: 2.4308236
• Molar Refractivity: 104.0923 cm^3
• Polarizability: 38.93673 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: 1.4
• LOG S: -5.18
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8