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

• ChemBase ID: 582146
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: n1c(oc(n1)CCC(=O)N(CCC1OCCCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O5/c1-23(10-9-15-4-2-3-11-25-15)19(24)8-7-18-21-22-20(28-18)14-5-6-16-17(12-14)27-13-26-16/h5-6,12,15H,2-4,7-11,13H2,1H3
• InChIKey: QBOVSYUMIFOAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1141436
• LogD (pH = 7.4): 1.1141437
• Log P: 1.1141437
• Molar Refractivity: 112.5228 cm^3
• Polarizability: 39.657696 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.68
• LOG S: -3.02
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 7