N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase ID: 184774
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1(C2(CNC(=O)C)CCOCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)CNC(=O)C
• InChI: InChI=1S/C16H23NO4/c1-12(18)17-11-16(6-8-21-9-7-16)13-4-5-14(19-2)15(10-13)20-3/h4-5,10H,6-9,11H2,1-3H3,(H,17,18)
• InChIKey: HOTQCBMEHPVNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}acetamide

Database IDs

• PubChem SID: 164240684
• PubChem CID: 753989

CALCULATED PROPERTIES

• Acid pKa: 15.541019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81163627
• LogD (pH = 7.4): 0.81163687
• Log P: 0.81163687
• Molar Refractivity: 80.0756 cm^3
• Polarizability: 31.27939 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds