(2Z)-N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase ID: 184718
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(C2(CNC(=O)/C=C\c3ccccc3)CCOCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)CNC(=O)/C=C\c1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-26-20-10-9-19(16-21(20)27-2)23(12-14-28-15-13-23)17-24-22(25)11-8-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25)/b11-8-
• InChIKey: XCGVSHQYXKNSMV-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2Z)-N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164240628
• PubChem CID: 1787969

CALCULATED PROPERTIES

• Acid pKa: 15.580262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1709845
• LogD (pH = 7.4): 3.1710677
• Log P: 3.171069
• Molar Refractivity: 110.4918 cm^3
• Polarizability: 42.533222 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds