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

• ChemBase ID: 691419
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-4-2-5-15(10-14)11-19-23-22-18(25-19)8-7-17(24)21-13-16-6-3-9-20-12-16/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,21,24)
• InChIKey: XGJXBCQUVIPWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2244339
• LogD (pH = 7.4): 1.2959594
• Log P: 1.2969731
• Molar Refractivity: 95.696 cm^3
• Polarizability: 35.824017 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: 0.19
• LOG S: -4.38
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7