2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

• ChemBase ID: 211119
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(c(c([nH]n1)C)Oc1cc2c(OCCCO2)cc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H20N2O5/c1-12-20(19(22-21-12)15-6-4-13(24-2)10-16(15)23)27-14-5-7-17-18(11-14)26-9-3-8-25-17/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)
• InChIKey: FPXDJXQNSPDUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
• IUPAC Traditional name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

Database IDs

• PubChem SID: 164267029
• PubChem CID: 6217031

CALCULATED PROPERTIES

• Acid pKa: 8.263963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1214345
• LogD (pH = 7.4): 3.0669718
• Log P: 3.1222098
• Molar Refractivity: 100.167 cm^3
• Polarizability: 39.45138 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds