3-(2-carbamoylphenoxymethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 224074
• Molecular Formular: C22H21N5O5
• Molecular Mass: 435.43264
• Monoisotopic Mass: 435.1542688
• SMILES: c1(nc(no1)COc1c(C(=O)N)cccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)COc1ccccc1C(=O)N)c[nH]2
• InChI: InChI=1S/C22H21N5O5/c1-30-14-6-7-17-16(10-14)13(11-25-17)8-9-24-21(29)22-26-19(27-32-22)12-31-18-5-3-2-4-15(18)20(23)28/h2-7,10-11,25H,8-9,12H2,1H3,(H2,23,28)(H,24,29)
• InChIKey: QGXRBRSBMWWAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-carbamoylphenoxymethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(2-carbamoylphenoxymethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

Database IDs

• PubChem SID: 164279984
• PubChem CID: 49652711

CALCULATED PROPERTIES

• Acid pKa: 11.73874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9023514
• LogD (pH = 7.4): 1.9023335
• Log P: 1.9023516
• Molar Refractivity: 116.7086 cm^3
• Polarizability: 44.262867 Å^3
• Polar Surface Area: 145.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds