N-[2-(1H-imidazol-1-yl)propyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 582525
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nc(on1)CCC(=O)NCC(n1cncc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCC(n1cncc1)C
• InChI: InChI=1S/C18H21N5O3/c1-13(23-10-9-19-12-23)11-20-16(24)7-8-17-21-18(22-26-17)14-5-3-4-6-15(14)25-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: FQDCWKKPBNKJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)propyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)propyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: N-[2-(1H-imidazol-1-yl)propyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.010469
• LogD (pH = 7.4): 1.58407
• Log P: 1.654825
• Molar Refractivity: 106.9606 cm^3
• Polarizability: 36.92547 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.27
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8