N-(furan-2-ylmethyl)-2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 194320
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CC(=O)NCc1occc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)NCc1ccco1
• InChI: InChI=1S/C22H29NO4/c1-16(2)20-13-22(10-12-27-20,18-8-4-5-9-19(18)25-3)14-21(24)23-15-17-7-6-11-26-17/h4-9,11,16,20H,10,12-15H2,1-3H3,(H,23,24)
• InChIKey: BODULCBBZLXDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]acetamide

Database IDs

• PubChem SID: 164250230
• PubChem CID: 3617303

CALCULATED PROPERTIES

• Acid pKa: 13.913021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.167964
• LogD (pH = 7.4): 3.1679647
• Log P: 3.167965
• Molar Refractivity: 104.1396 cm^3
• Polarizability: 40.72936 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds