N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyloxane-4-carboxamide

• ChemBase ID: 219924
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C1(C(=O)NCCc2cc(c(cc2)OC)OC)(c2ccccc2)CCOCC1
• Canonical SMILES: COc1cc(CCNC(=O)C2(CCOCC2)c2ccccc2)ccc1OC
• InChI: InChI=1S/C22H27NO4/c1-25-19-9-8-17(16-20(19)26-2)10-13-23-21(24)22(11-14-27-15-12-22)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,23,24)
• InChIKey: ICGKJOPCSFVVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164275834
• PubChem CID: 1083410

CALCULATED PROPERTIES

• Acid pKa: 15.409123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0020034
• LogD (pH = 7.4): 3.0020037
• Log P: 3.0020037
• Molar Refractivity: 105.0033 cm^3
• Polarizability: 40.85815 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