3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 763552
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(nc(on1)CCC(=O)NCc1cc(no1)c1cnccc1)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H19N5O3/c1-14-5-2-3-7-17(14)21-24-20(29-26-21)9-8-19(27)23-13-16-11-18(25-28-16)15-6-4-10-22-12-15/h2-7,10-12H,8-9,13H2,1H3,(H,23,27)
• InChIKey: DOKSJRPEPSGAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• Synonyms: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9545405
• LogD (pH = 7.4): 2.9704642
• Log P: 2.9706724
• Molar Refractivity: 117.7187 cm^3
• Polarizability: 41.684433 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.22
• LOG S: -3.08
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7