3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]-N-(furan-2-carbonyl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 200427
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: N(C(=O)c1occc1)(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccco1)C(=O)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C26H35NO5/c1-19(2)26(14-16-32-25(3,4)18-26)13-12-23(28)27(24(29)22-7-6-15-31-22)17-20-8-10-21(30-5)11-9-20/h6-11,15,19H,12-14,16-18H2,1-5H3
• InChIKey: HFCXICIWIFMKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]-N-(furan-2-carbonyl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: N-(furan-2-carbonyl)-3-(4-isopropyl-2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164256337
• PubChem CID: 3731683

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4461813
• LogD (pH = 7.4): 4.4461813
• Log P: 4.4461813
• Molar Refractivity: 123.6742 cm^3
• Polarizability: 47.96447 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds