N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 228207
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(c(c1)OC)OCCO2)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C26H26N2O6/c1-30-21-7-3-6-20-25(21)19(15-27-20)18(13-24(29)28-14-17-5-4-8-32-17)16-11-22(31-2)26-23(12-16)33-9-10-34-26/h3-8,11-12,15,18,27H,9-10,13-14H2,1-2H3,(H,28,29)
• InChIKey: MJEXGPGNOOMBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

Database IDs

• PubChem SID: 164284117
• PubChem CID: 71755322

CALCULATED PROPERTIES

• Acid pKa: 13.558006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.974391
• LogD (pH = 7.4): 2.9743907
• Log P: 2.974391
• Molar Refractivity: 125.3029 cm^3
• Polarizability: 49.49906 Å^3
• Polar Surface Area: 94.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds