N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 505953
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O5/c1-27-17-5-3-2-4-16(17)7-10-21-24-25-22(30-21)11-9-20(26)23-13-15-6-8-18-19(12-15)29-14-28-18/h2-6,8,12H,7,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: SMEXNRVVKFYFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9113549
• LogD (pH = 7.4): 1.911355
• Log P: 1.911355
• Molar Refractivity: 109.6428 cm^3
• Polarizability: 41.75065 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.82
• LOG S: -4.43
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 8