4-[(dimethylamino)methyl]-3-(4-methoxybenzoyl)naphtho[1,2-b]furan-5-ol hydrochloride

• ChemBase ID: 195317
• Molecular Formular: C23H22ClNO4
• Molecular Mass: 411.87808
• Monoisotopic Mass: 411.12373587
• SMILES: c1(c2c(c(c3c(c2oc1)cccc3)O)CN(C)C)C(=O)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)c1coc2c1c(CN(C)C)c(O)c1c2cccc1.Cl
• InChI: InChI=1S/C23H21NO4.ClH/c1-24(2)12-18-20-19(21(25)14-8-10-15(27-3)11-9-14)13-28-23(20)17-7-5-4-6-16(17)22(18)26;/h4-11,13,26H,12H2,1-3H3;1H
• InChIKey: XTXPLGAGKBVUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-3-(4-methoxybenzoyl)naphtho[1,2-b]furan-5-ol hydrochloride
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-3-(4-methoxybenzoyl)naphtho[1,2-b]furan-5-ol hydrochloride

Database IDs

• PubChem SID: 164251227
• PubChem CID: 52993820

CALCULATED PROPERTIES

• Acid pKa: 6.567846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7029262
• LogD (pH = 7.4): 2.7143114
• Log P: 2.7473946
• Molar Refractivity: 108.9116 cm^3
• Polarizability: 44.098553 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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