2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

• ChemBase ID: 208678
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(c2cc3c(OCCCO3)cc2)c(no1)C)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1onc(c1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H25NO5/c1-4-6-15-11-17(18(25)13-20(15)26-3)23-22(14(2)24-29-23)16-7-8-19-21(12-16)28-10-5-9-27-19/h7-8,11-13,25H,4-6,9-10H2,1-3H3
• InChIKey: VIJXJVZVCSEAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol
• IUPAC Traditional name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

Database IDs

• PubChem SID: 164264588
• PubChem CID: 16402369

CALCULATED PROPERTIES

• Acid pKa: 8.551252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1976337
• LogD (pH = 7.4): 4.1686215
• Log P: 4.1980276
• Molar Refractivity: 110.7515 cm^3
• Polarizability: 44.705013 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds