N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase ID: 227042
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC1CC(=O)Oc2c1cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17NO5/c21-18(20-10-12-5-6-16-17(7-12)24-11-23-16)8-13-9-19(22)25-15-4-2-1-3-14(13)15/h1-7,13H,8-11H2,(H,20,21)
• InChIKey: VPAWFQNLYLJYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-3,4-dihydro-1-benzopyran-4-yl)acetamide

Database IDs

• PubChem SID: 164282952
• PubChem CID: 71754182

CALCULATED PROPERTIES

• Acid pKa: 14.832067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0619555
• LogD (pH = 7.4): 2.0619555
• Log P: 2.0619555
• Molar Refractivity: 88.3687 cm^3
• Polarizability: 34.68178 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds