3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-6-propyl-4H-chromen-4-one hydrochloride

• ChemBase ID: 184683
• Molecular Formular: C24H28ClNO5
• Molecular Mass: 445.93582
• Monoisotopic Mass: 445.16560068
• SMILES: c12c(c(=O)c(c(o2)C)c2cc3c(OCCO3)cc2)cc(c(c1CN(C)C)O)CCC.Cl
• Canonical SMILES: CCCc1cc2c(=O)c(c3ccc4c(c3)OCCO4)c(oc2c(c1O)CN(C)C)C.Cl
• InChI: InChI=1S/C24H27NO5.ClH/c1-5-6-16-11-17-23(27)21(15-7-8-19-20(12-15)29-10-9-28-19)14(2)30-24(17)18(22(16)26)13-25(3)4;/h7-8,11-12,26H,5-6,9-10,13H2,1-4H3;1H
• InChIKey: UPCBVEMAUOIXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-6-propyl-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-6-propylchromen-4-one hydrochloride

Database IDs

• PubChem SID: 164240593
• PubChem CID: 18593583

CALCULATED PROPERTIES

• Acid pKa: 5.555965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5306554
• LogD (pH = 7.4): 2.7193534
• Log P: 2.785099
• Molar Refractivity: 117.2835 cm^3
• Polarizability: 44.513817 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds