6-methyl-N,3-bis[4-(propan-2-yloxy)phenyl]heptanamide

• ChemBase ID: 211085
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: C(=O)(Nc1ccc(OC(C)C)cc1)CC(c1ccc(OC(C)C)cc1)CCC(C)C
• Canonical SMILES: CC(CCC(c1ccc(cc1)OC(C)C)CC(=O)Nc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C26H37NO3/c1-18(2)7-8-22(21-9-13-24(14-10-21)29-19(3)4)17-26(28)27-23-11-15-25(16-12-23)30-20(5)6/h9-16,18-20,22H,7-8,17H2,1-6H3,(H,27,28)
• InChIKey: FQTHXKCSLJHNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N,3-bis[4-(propan-2-yloxy)phenyl]heptanamide
• IUPAC Traditional name: N,3-bis(4-isopropoxyphenyl)-6-methylheptanamide

Database IDs

• PubChem SID: 164266995
• PubChem CID: 4837526

CALCULATED PROPERTIES

• Acid pKa: 14.739315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.629032
• LogD (pH = 7.4): 6.629032
• Log P: 6.629032
• Molar Refractivity: 124.4053 cm^3
• Polarizability: 48.269638 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds