3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(3-fluoro-4-methylphenyl)methyl]propanamide

• ChemBase ID: 736049
• Molecular Formular: C20H18FN3O4
• Molecular Mass: 383.3730232
• Monoisotopic Mass: 383.12813429
• SMILES: n1c(oc(n1)CCC(=O)NCc1cc(c(cc1)C)F)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H18FN3O4/c1-12-2-3-13(8-15(12)21)10-22-18(25)6-7-19-23-24-20(28-19)14-4-5-16-17(9-14)27-11-26-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,25)
• InChIKey: STHSUOZDSJZKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-fluoro-4-methylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3479466
• LogD (pH = 7.4): 2.3479466
• Log P: 2.3479466
• Molar Refractivity: 109.7752 cm^3
• Polarizability: 37.83529 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -4.71
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6