N-[(5-ethylpyridin-2-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 746467
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(nnc(o1)CCC(=O)NCc1ncc(cc1)CC)c1sc(cc1)C
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-13-5-6-14(19-10-13)11-20-16(23)8-9-17-21-22-18(24-17)15-7-4-12(2)25-15/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: YARHMGBSJBDGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.808272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2637627
• LogD (pH = 7.4): 2.3127239
• Log P: 2.313388
• Molar Refractivity: 107.66 cm^3
• Polarizability: 37.04604 Å^3
• Polar Surface Area: 80.91 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: 1.4
• LOG S: -5.22
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6