2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 192504
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC1OCCC1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC1CCCO1
• InChI: InChI=1S/C17H19NO5/c1-11-7-17(20)23-15-8-12(4-5-14(11)15)22-10-16(19)18-9-13-3-2-6-21-13/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)
• InChIKey: CISWULQPKDXMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164248414
• PubChem CID: 2926781

CALCULATED PROPERTIES

• Acid pKa: 14.607972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2383888
• LogD (pH = 7.4): 1.2383888
• Log P: 1.2383888
• Molar Refractivity: 83.352 cm^3
• Polarizability: 32.31833 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds