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

• ChemBase ID: 603435
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O4/c1-2-6-18(17-7-4-3-5-8-17)24-21(27)11-12-22-25-26-23(30-22)14-16-9-10-19-20(13-16)29-15-28-19/h3-5,7-10,13,18H,2,6,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: HKLDTRCYLOVAJB-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-phenylbutyl)propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0081236
• LogD (pH = 7.4): 3.0081236
• Log P: 3.0081236
• Molar Refractivity: 112.1224 cm^3
• Polarizability: 42.95617 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -5.2
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7