3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(9H-fluoren-9-yl)propanamide

• ChemBase ID: 402310
• Molecular Formular: C26H21N3O4
• Molecular Mass: 439.46264
• Monoisotopic Mass: 439.15320617
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21N3O4/c30-23(27-26-19-7-3-1-5-17(19)18-6-2-4-8-20(18)26)11-12-24-28-29-25(33-24)14-16-9-10-21-22(13-16)32-15-31-21/h1-10,13,26H,11-12,14-15H2,(H,27,30)
• InChIKey: IAXBPJGYKIKZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(9H-fluoren-9-yl)propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(9H-fluoren-9-yl)propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-9H-fluoren-9-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.715063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0826774
• LogD (pH = 7.4): 3.0826755
• Log P: 3.0826774
• Molar Refractivity: 121.9396 cm^3
• Polarizability: 47.62258 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -5.76
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6