N-[3-(propan-2-yloxy)propyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214662
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCCOC(C)C)C
• Canonical SMILES: CC(OCCCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C23H29NO5/c1-12(2)27-9-7-8-24-19(25)11-17-15(5)21-18(29-23(17)26)10-13(3)20-14(4)16(6)28-22(20)21/h10,12H,7-9,11H2,1-6H3,(H,24,25)
• InChIKey: GXPLOMQHOLMBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270572
• PubChem CID: 4968026

CALCULATED PROPERTIES

• Acid pKa: 14.71836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1912596
• LogD (pH = 7.4): 3.1912599
• Log P: 3.1912599
• Molar Refractivity: 112.3225 cm^3
• Polarizability: 43.839497 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds