N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 746686
• Molecular Formular: C16H17N3O3S2
• Molecular Mass: 363.45448
• Monoisotopic Mass: 363.07113342
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1sccc1)CCO)c1cscc1
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)c1ccsc1)Cc1cccs1
• InChI: InChI=1S/C16H17N3O3S2/c20-7-6-19(10-13-2-1-8-24-13)15(21)4-3-14-17-18-16(22-14)12-5-9-23-11-12/h1-2,5,8-9,11,20H,3-4,6-7,10H2
• InChIKey: FYDIOTFUVNWCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(2-hydroxyethyl)-N-(2-thienylmethyl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2954872
• LogD (pH = 7.4): 1.2954872
• Log P: 1.2954872
• Molar Refractivity: 103.9354 cm^3
• Polarizability: 35.595707 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -3.57
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8