2-(2,3-dihydro-1-benzofuran-6-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase ID: 227831
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c12OCCc2ccc(c1)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1ccc2c(c1)OCC2
• InChI: InChI=1S/C23H27NO4/c1-26-20-6-4-19(5-7-20)23(9-12-27-13-10-23)16-24-22(25)15-17-2-3-18-8-11-28-21(18)14-17/h2-7,14H,8-13,15-16H2,1H3,(H,24,25)
• InChIKey: ADWFQDQGDBMCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

Database IDs

• PubChem SID: 164283741
• PubChem CID: 71754949

CALCULATED PROPERTIES

• Acid pKa: 15.456737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6858652
• LogD (pH = 7.4): 2.6858652
• Log P: 2.6858652
• Molar Refractivity: 108.1071 cm^3
• Polarizability: 41.89062 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds