3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase ID: 195832
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCOC(C)C
• InChI: InChI=1S/C22H27NO5/c1-13(2)26-9-5-8-23-21(24)7-6-16-15(4)18-10-17-14(3)12-27-19(17)11-20(18)28-22(16)25/h10-13H,5-9H2,1-4H3,(H,23,24)
• InChIKey: XZBVSWFRTOJZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-isopropoxypropyl)propanamide

Database IDs

• PubChem SID: 164251742
• PubChem CID: 1799488

CALCULATED PROPERTIES

• Acid pKa: 15.272662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9228446
• LogD (pH = 7.4): 2.9228456
• Log P: 2.9228458
• Molar Refractivity: 106.7326 cm^3
• Polarizability: 42.151745 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds