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

• ChemBase ID: 211812
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(c2C)occ1C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C19H21NO5/c1-10-9-24-17-12(3)18-14(7-13(10)17)11(2)15(19(23)25-18)8-16(22)20-5-4-6-21/h7,9,21H,4-6,8H2,1-3H3,(H,20,22)
• InChIKey: GIPKHAQOZPTZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267722
• PubChem CID: 4839172

CALCULATED PROPERTIES

• Acid pKa: 14.710366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5751889
• LogD (pH = 7.4): 1.575189
• Log P: 1.575189
• Molar Refractivity: 93.2542 cm^3
• Polarizability: 36.48569 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds