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

• ChemBase ID: 219127
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H23NO6/c1-28-17-6-4-15(5-7-17)20-13-30-21-11-18(8-9-19(21)23(20)27)29-14-22(26)24-10-2-3-16(24)12-25/h4-9,11,13,16,25H,2-3,10,12,14H2,1H3/t16-/m0/s1
• InChIKey: OSTYBYRDVRPMGU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275037
• PubChem CID: 16409045

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9160812
• LogD (pH = 7.4): 1.9160812
• Log P: 1.9160812
• Molar Refractivity: 109.8703 cm^3
• Polarizability: 42.475494 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