7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-3-(4-methoxyphenoxy)-2-methyl-4H-chromen-4-one

• ChemBase ID: 219341
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@H](CO)CCC1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)OC)C
• InChI: InChI=1S/C24H25NO7/c1-15-24(32-18-7-5-17(29-2)6-8-18)23(28)20-10-9-19(12-21(20)31-15)30-14-22(27)25-11-3-4-16(25)13-26/h5-10,12,16,26H,3-4,11,13-14H2,1-2H3/t16-/m0/s1
• InChIKey: AGXWNJBFDRDRCT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-3-(4-methoxyphenoxy)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-3-(4-methoxyphenoxy)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164275251
• PubChem CID: 16409248

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0070941
• LogD (pH = 7.4): 2.0070941
• Log P: 2.0070941
• Molar Refractivity: 117.4646 cm^3
• Polarizability: 44.945267 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds