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

• ChemBase ID: 438962
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c24-18(21-15-5-3-1-2-4-6-15)9-10-19-22-23-20(27-19)12-14-7-8-16-17(11-14)26-13-25-16/h7-8,11,15H,1-6,9-10,12-13H2,(H,21,24)
• InChIKey: LMJMNDCIBNBWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1438236
• LogD (pH = 7.4): 2.1438236
• Log P: 2.1438236
• Molar Refractivity: 99.5812 cm^3
• Polarizability: 38.191357 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: 1.08
• LOG S: -4.3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6