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

• ChemBase ID: 219616
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C23H25NO5/c1-15-19-9-8-18(28-2)13-21(19)29-23(27)20(15)10-11-22(26)24-17(14-25)12-16-6-4-3-5-7-16/h3-9,13,17,25H,10-12,14H2,1-2H3,(H,24,26)/t17-/m1/s1
• InChIKey: XTQDFTNQIOIEBN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275526
• PubChem CID: 16409511

CALCULATED PROPERTIES

• Acid pKa: 14.797109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6890612
• LogD (pH = 7.4): 2.6890619
• Log P: 2.6890619
• Molar Refractivity: 109.5673 cm^3
• Polarizability: 42.530426 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds