N-(3-methoxypropyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 211956
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCOC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H25NO5/c1-11-14(4)26-19-13(3)20-16(9-15(11)19)12(2)17(21(24)27-20)10-18(23)22-7-6-8-25-5/h9H,6-8,10H2,1-5H3,(H,22,23)
• InChIKey: HSMAGHFRAFHSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(3-methoxypropyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164267866
• PubChem CID: 4839499

CALCULATED PROPERTIES

• Acid pKa: 14.736071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4178767
• LogD (pH = 7.4): 2.4178767
• Log P: 2.4178767
• Molar Refractivity: 103.1551 cm^3
• Polarizability: 40.158306 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds