N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 219516
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H23NO5/c1-14-18-8-7-17(25)12-20(18)28-22(27)19(14)9-10-21(26)23-16(13-24)11-15-5-3-2-4-6-15/h2-8,12,16,24-25H,9-11,13H2,1H3,(H,23,26)/t16-/m1/s1
• InChIKey: KKEQYQXWGSJVPR-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164275426
• PubChem CID: 16409419

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5408874
• LogD (pH = 7.4): 2.3917994
• Log P: 2.5431678
• Molar Refractivity: 105.085 cm^3
• Polarizability: 40.620167 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds