3-(2,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]-2-methyl-1-benzofuran-5-ol hydrochloride

• ChemBase ID: 196206
• Molecular Formular: C21H24ClNO5
• Molecular Mass: 405.87196
• Monoisotopic Mass: 405.13430055
• SMILES: c1(c2c(c(ccc2oc1C)O)CN(C)C)C(=O)c1c(ccc(c1)OC)OC.Cl
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1c(C)oc2c1c(CN(C)C)c(cc2)O)OC.Cl
• InChI: InChI=1S/C21H23NO5.ClH/c1-12-19(21(24)14-10-13(25-4)6-8-17(14)26-5)20-15(11-22(2)3)16(23)7-9-18(20)27-12;/h6-10,23H,11H2,1-5H3;1H
• InChIKey: APBNYSSVEOAFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]-2-methyl-1-benzofuran-5-ol hydrochloride
• IUPAC Traditional name: 3-(2,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]-2-methyl-1-benzofuran-5-ol hydrochloride

Database IDs

• PubChem SID: 164252116
• PubChem CID: 52993826

CALCULATED PROPERTIES

• Acid pKa: 7.2847366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37936246
• LogD (pH = 7.4): 1.8393253
• Log P: 1.9809349
• Molar Refractivity: 104.0743 cm^3
• Polarizability: 40.809563 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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