3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one hydrochloride

• ChemBase ID: 184750
• Molecular Formular: C22H24ClNO5
• Molecular Mass: 417.88266
• Monoisotopic Mass: 417.13430055
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)CN(C)C)c1cc2c(OCCCO2)cc1.Cl
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccc2c(c1)OCCCO2)C.Cl
• InChI: InChI=1S/C22H23NO5.ClH/c1-13-20(14-5-8-18-19(11-14)27-10-4-9-26-18)21(25)15-6-7-17(24)16(12-23(2)3)22(15)28-13;/h5-8,11,24H,4,9-10,12H2,1-3H3;1H
• InChIKey: CFWGNOPKGSPMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one hydrochloride

Database IDs

• PubChem SID: 164240660
• PubChem CID: 52993392

CALCULATED PROPERTIES

• Acid pKa: 5.3025517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2741835
• LogD (pH = 7.4): 1.3429826
• Log P: 1.4157194
• Molar Refractivity: 107.9057 cm^3
• Polarizability: 40.910793 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds