4-ethoxy-3-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}benzamide

• ChemBase ID: 220173
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: C(=O)(c1cc(c(cc1)OCC)OC)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: CCOc1ccc(cc1OC)C(=O)NCC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO5/c1-4-29-20-10-5-17(15-21(20)27-3)22(25)24-16-23(11-13-28-14-12-23)18-6-8-19(26-2)9-7-18/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25)
• InChIKey: YRGLZRYGHVOHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}benzamide
• IUPAC Traditional name: 4-ethoxy-3-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}benzamide

Database IDs

• PubChem SID: 164276083
• PubChem CID: 1092641

CALCULATED PROPERTIES

• Acid pKa: 14.699965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8649473
• LogD (pH = 7.4): 2.864948
• Log P: 2.864948
• Molar Refractivity: 111.9579 cm^3
• Polarizability: 43.165302 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