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

• ChemBase ID: 499396
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c1-25(12-11-16-5-3-2-4-6-16)22(26)10-9-20-23-24-21(29-20)14-17-7-8-18-19(13-17)28-15-27-18/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: INDDKOMUNSBEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1367948
• LogD (pH = 7.4): 2.1367948
• Log P: 2.1367948
• Molar Refractivity: 108.2303 cm^3
• Polarizability: 41.121494 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.87
• LOG S: -3.96
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8