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

• ChemBase ID: 219648
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2)c1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H21NO5/c24-12-16-7-4-10-23(16)21(25)14-27-17-8-9-18-20(11-17)28-13-19(22(18)26)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,16,24H,4,7,10,12,14H2/t16-/m0/s1
• InChIKey: PUEDFGPBUYVRPB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275558
• PubChem CID: 16409541

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0737524
• LogD (pH = 7.4): 2.0737524
• Log P: 2.0737524
• Molar Refractivity: 103.4071 cm^3
• Polarizability: 39.943657 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds