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

• ChemBase ID: 224661
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: c12c(NC(=O)C(=O)NCc3cnccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(NC(=O)C(=O)NCc1cccnc1)c(cc2)O
• InChI: InChI=1S/C18H15N3O5/c1-10-7-14(23)26-16-12(10)4-5-13(22)15(16)21-18(25)17(24)20-9-11-3-2-6-19-8-11/h2-8,22H,9H2,1H3,(H,20,24)(H,21,25)
• InChIKey: ZGNOEDFYHBVRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280571
• PubChem CID: 52905183

CALCULATED PROPERTIES

• Acid pKa: 7.107252
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4669268
• LogD (pH = 7.4): 1.0817803
• Log P: 1.5500276
• Molar Refractivity: 93.644 cm^3
• Polarizability: 34.834824 Å^3
• Polar Surface Area: 117.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds