N-[(2,3-difluoro-4-methylphenyl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 579916
• Molecular Formular: C23H22F2N4O2
• Molecular Mass: 424.4431864
• Monoisotopic Mass: 424.1710824
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(NCc1ccc(c(c1F)F)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22F2N4O2/c1-14-6-7-16(23(25)22(14)24)13-27-19(30)9-11-21-29-28-20(31-21)10-8-15-12-26-18-5-3-2-4-17(15)18/h2-7,12,26H,8-11,13H2,1H3,(H,27,30)
• InChIKey: GRRLEDHODSAERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methylphenyl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methylphenyl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(2,3-difluoro-4-methylbenzyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.34338
• LogD (pH = 7.4): 3.34338
• Log P: 3.34338
• Molar Refractivity: 113.9732 cm^3
• Polarizability: 43.027786 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -6.59
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8