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

• ChemBase ID: 485447
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O5/c1-27-17-5-2-15(3-6-17)10-11-23-20(26)8-9-21-24-25-22(30-21)13-16-4-7-18-19(12-16)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: NZEMSVAEBHEOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88104
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7554475
• LogD (pH = 7.4): 1.7554475
• Log P: 1.7554475
• Molar Refractivity: 109.7968 cm^3
• Polarizability: 41.822136 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: 0.51
• LOG S: -4.35
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 8