N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 224452
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c22-18(15-10-13-5-3-7-16(13)21-19(15)23)20-11-17-14-6-2-1-4-12(14)8-9-24-17/h1-2,4,6,10,17H,3,5,7-9,11H2,(H,20,22)(H,21,23)
• InChIKey: OMMNRCJCESJXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280362
• PubChem CID: 51052390

CALCULATED PROPERTIES

• Acid pKa: 10.964277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3022187
• LogD (pH = 7.4): 1.3021171
• Log P: 1.3022221
• Molar Refractivity: 92.2973 cm^3
• Polarizability: 34.62901 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds