N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219297
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](c1ccccc1)CO)cc2)c1ccccc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C25H21NO5/c27-14-22(18-9-5-2-6-10-18)26-24(28)16-30-19-11-12-20-23(13-19)31-15-21(25(20)29)17-7-3-1-4-8-17/h1-13,15,22,27H,14,16H2,(H,26,28)/t22-/m1/s1
• InChIKey: FMXJJKSIHUOQTM-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275207
• PubChem CID: 16409208

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.168752
• LogD (pH = 7.4): 3.1687458
• Log P: 3.168752
• Molar Refractivity: 115.582 cm^3
• Polarizability: 44.72774 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.187046

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds