3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(3-phenylpropyl)propanamide

• ChemBase ID: 338400
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(nnc(o1)CCC(=O)NCCCc1ccccc1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C(=O)C)NCCCc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c1-14(24)16-9-10-17(27-16)20-23-22-19(26-20)12-11-18(25)21-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10H,5,8,11-13H2,1H3,(H,21,25)
• InChIKey: ZTGYIGALWKNRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(3-phenylpropyl)propanamide
• IUPAC Traditional name: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(3-phenylpropyl)propanamide
• Synonyms: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2690547
• LogD (pH = 7.4): 2.2690547
• Log P: 2.2690547
• Molar Refractivity: 115.1835 cm^3
• Polarizability: 40.01711 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -5.34
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 9