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

• ChemBase ID: 220336
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2)c1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C22H21NO5/c24-13-17-7-4-10-23(17)21(25)14-27-18-9-8-16-11-19(15-5-2-1-3-6-15)22(26)28-20(16)12-18/h1-3,5-6,8-9,11-12,17,24H,4,7,10,13-14H2/t17-/m0/s1
• InChIKey: OHQIUFCUXNOCJT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276246
• PubChem CID: 17572158

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1876316
• LogD (pH = 7.4): 2.1876314
• Log P: 2.1876316
• Molar Refractivity: 103.6676 cm^3
• Polarizability: 40.030704 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