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

• ChemBase ID: 198617
• Molecular Formular: C25H34ClNO6
• Molecular Mass: 479.99356
• Monoisotopic Mass: 479.20746549
• SMILES: c1(c2c(c(ccc2oc1C)O)CN(CCC)CCC)C(=O)c1c(ccc(c1)OC)OC.Cl.O
• Canonical SMILES: CCCN(Cc1c(O)ccc2c1c(c(o2)C)C(=O)c1cc(OC)ccc1OC)CCC.O.Cl
• InChI: InChI=1S/C25H31NO5.ClH.H2O/c1-6-12-26(13-7-2)15-19-20(27)9-11-22-24(19)23(16(3)31-22)25(28)18-14-17(29-4)8-10-21(18)30-5;;/h8-11,14,27H,6-7,12-13,15H2,1-5H3;1H;1H2
• InChIKey: ZWOGMDKPXNDYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254527
• PubChem CID: 52993850

CALCULATED PROPERTIES

• Acid pKa: 6.92679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1475856
• LogD (pH = 7.4): 3.3888714
• Log P: 3.4979455
• Molar Refractivity: 122.6195 cm^3
• Polarizability: 48.18162 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl, H2O
• Classification: Derivatives & analogs of Natural Compounds