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

• ChemBase ID: 581741
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(oc(n1)CCC(=O)NCCCc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCCCc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-19(22-12-4-7-15-5-2-1-3-6-15)10-11-20-23-24-21(28-20)16-8-9-17-18(13-16)27-14-26-17/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25)
• InChIKey: DDHAMCHPEMJDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.038876 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.150986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4250531
• LogD (pH = 7.4): 2.4250531
• Log P: 2.4250531
• Molar Refractivity: 113.8736 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -4.78