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

• ChemBase ID: 184492
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c(c2cc3c(OCCCO3)cc2)c[nH]n1)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1n[nH]cc1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H24N2O4/c1-3-5-15-10-16(18(25)12-20(15)26-2)22-17(13-23-24-22)14-6-7-19-21(11-14)28-9-4-8-27-19/h6-7,10-13,25H,3-5,8-9H2,1-2H3,(H,23,24)
• InChIKey: JAZVZEZDLADSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240402
• PubChem CID: 5734234

CALCULATED PROPERTIES

• Acid pKa: 8.817474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.471884
• LogD (pH = 7.4): 4.4559593
• Log P: 4.472145
• Molar Refractivity: 108.1559 cm^3
• Polarizability: 43.772846 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds