N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}pyridine-3-carboxamide

• ChemBase ID: 224348
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1c(c2c(oc1=O)cccc2)NCCCN(C(=O)c1cnccc1)C
• Canonical SMILES: O=c1cc(NCCCN(C(=O)c2cccnc2)C)c2c(o1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-22(19(24)14-6-4-9-20-13-14)11-5-10-21-16-12-18(23)25-17-8-3-2-7-15(16)17/h2-4,6-9,12-13,21H,5,10-11H2,1H3
• InChIKey: RMVAFDGCPIEPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{3-[(2-oxochromen-4-yl)amino]propyl}pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280258
• PubChem CID: 30343044

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76211184
• LogD (pH = 7.4): 0.76714814
• Log P: 0.7672128
• Molar Refractivity: 95.5423 cm^3
• Polarizability: 35.73377 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds