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

• ChemBase ID: 212324
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(c1ccccc1)O)cc2)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H21NO5/c27-22(18-9-5-2-6-10-18)15-26-24(28)16-30-19-11-12-20-21(17-7-3-1-4-8-17)14-25(29)31-23(20)13-19/h1-14,22,27H,15-16H2,(H,26,28)
• InChIKey: UYGNVAUODFXWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268234
• PubChem CID: 4964659

CALCULATED PROPERTIES

• Acid pKa: 13.4052725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.047742
• LogD (pH = 7.4): 3.0477414
• Log P: 3.047742
• Molar Refractivity: 124.9431 cm^3
• Polarizability: 44.741055 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds