N-[3-(propan-2-yloxy)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214401
• Molecular Formular: C23H31NO5
• Molecular Mass: 401.49594
• Monoisotopic Mass: 401.2202231
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCOC(C)C
• InChI: InChI=1S/C23H31NO5/c1-14(2)27-10-6-9-24-21(25)12-18-15(3)17-11-16-7-8-23(4,5)29-19(16)13-20(17)28-22(18)26/h11,13-14H,6-10,12H2,1-5H3,(H,24,25)
• InChIKey: SENWMJSSEARYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270311
• PubChem CID: 4869950

CALCULATED PROPERTIES

• Acid pKa: 14.762663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8296697
• LogD (pH = 7.4): 2.82967
• Log P: 2.82967
• Molar Refractivity: 111.6801 cm^3
• Polarizability: 43.258198 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds