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

• ChemBase ID: 219864
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: C1(C(=O)NCCc2cc(c(cc2)OC)OC)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO5/c1-26-19-7-5-18(6-8-19)23(11-14-29-15-12-23)22(25)24-13-10-17-4-9-20(27-2)21(16-17)28-3/h4-9,16H,10-15H2,1-3H3,(H,24,25)
• InChIKey: BPZZNHUYYJOJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275774
• PubChem CID: 4918194

CALCULATED PROPERTIES

• Acid pKa: 15.262959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8443322
• LogD (pH = 7.4): 2.8443322
• Log P: 2.8443322
• Molar Refractivity: 111.4665 cm^3
• Polarizability: 43.379295 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds