N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-(3-methoxypropyl)ethanediamide

• ChemBase ID: 224884
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: c12c(NC(=O)C(=O)NCCCOC)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: COCCCNC(=O)C(=O)Nc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C16H18N2O6/c1-9-8-12(20)24-14-10(9)4-5-11(19)13(14)18-16(22)15(21)17-6-3-7-23-2/h4-5,8,19H,3,6-7H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: OEFMTJWZCCTCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-(3-methoxypropyl)ethanediamide
• IUPAC Traditional name: N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-N'-(3-methoxypropyl)ethanediamide

Database IDs

• PubChem SID: 164280794
• PubChem CID: 52905420

CALCULATED PROPERTIES

• Acid pKa: 7.105074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0456375
• LogD (pH = 7.4): 0.58901817
• Log P: 1.0562111
• Molar Refractivity: 87.0972 cm^3
• Polarizability: 32.403893 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds