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

• ChemBase ID: 825246
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O4S/c1-13(9-15-3-2-8-28-15)21-18(24)6-7-19-22-23-20(27-19)11-14-4-5-16-17(10-14)26-12-25-16/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,21,24)
• InChIKey: FYLJYQXJIYNUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.753747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2425752
• LogD (pH = 7.4): 2.2425752
• Log P: 2.2425752
• Molar Refractivity: 104.7527 cm^3
• Polarizability: 39.827003 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -4.47
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8