N-(6-methoxypyridin-3-yl)-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase ID: 227160
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC1CC(=O)Oc2c1cccc2
• InChI: InChI=1S/C17H16N2O4/c1-22-16-7-6-12(10-18-16)19-15(20)8-11-9-17(21)23-14-5-3-2-4-13(11)14/h2-7,10-11H,8-9H2,1H3,(H,19,20)
• InChIKey: WIPITUUAXHLRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-3-yl)-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC Traditional name: N-(6-methoxypyridin-3-yl)-2-(2-oxo-3,4-dihydro-1-benzopyran-4-yl)acetamide

Database IDs

• PubChem SID: 164283070
• PubChem CID: 71754292

CALCULATED PROPERTIES

• Acid pKa: 13.09033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9507791
• LogD (pH = 7.4): 1.9509284
• Log P: 1.9509312
• Molar Refractivity: 84.1674 cm^3
• Polarizability: 31.988882 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds