3-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)-8-methoxy-2H-chromen-2-one

• ChemBase ID: 220752
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)N2[C@H](CO)CCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc(cc1)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C23H23NO6/c1-28-20-6-2-4-16-12-19(23(27)30-22(16)20)15-7-9-18(10-8-15)29-14-21(26)24-11-3-5-17(24)13-25/h2,4,6-10,12,17,25H,3,5,11,13-14H2,1H3/t17-/m0/s1
• InChIKey: MWAHYWGUPMVQHH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164276662
• PubChem CID: 42506794

CALCULATED PROPERTIES

• Acid pKa: 15.078872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0299602
• LogD (pH = 7.4): 2.0299602
• Log P: 2.0299602
• Molar Refractivity: 110.1308 cm^3
• Polarizability: 42.56429 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds