3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 515221
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: n1c(noc1CNC(=O)CCn1c(=O)cccc1C)Cc1sccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H18N4O3S/c1-12-4-2-6-17(23)21(12)8-7-15(22)18-11-16-19-14(20-24-16)10-13-5-3-9-25-13/h2-6,9H,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: JENVBWONKJQQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6988949
• LogD (pH = 7.4): 1.6988921
• Log P: 1.6988949
• Molar Refractivity: 97.0559 cm^3
• Polarizability: 35.151592 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.32
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 7