N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide

• ChemBase ID: 217430
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: Oc1ccc(cc1)C(CN(C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C)O
• InChI: InChI=1S/C23H25NO6/c1-13-17-8-10-19(26)14(2)22(17)30-23(29)18(13)9-11-21(28)24(3)12-20(27)15-4-6-16(25)7-5-15/h4-8,10,20,25-27H,9,11-12H2,1-3H3
• InChIKey: FVRHKQAPJNPORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide
• IUPAC Traditional name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylpropanamide

Database IDs

• PubChem SID: 164273340
• PubChem CID: 16407467

CALCULATED PROPERTIES

• Acid pKa: 8.198146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6871738
• LogD (pH = 7.4): 2.6238198
• Log P: 2.6880388
• Molar Refractivity: 112.2488 cm^3
• Polarizability: 43.002098 Å^3
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds