3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-hydroxyethyl)-N-methylpropanamide

• ChemBase ID: 219454
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N(CCO)C
• Canonical SMILES: Cc1c(CCC(=O)N(CCO)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H21NO5/c1-11-10-24-16-9-17-15(8-14(11)16)12(2)13(19(23)25-17)4-5-18(22)20(3)6-7-21/h8-10,21H,4-7H2,1-3H3
• InChIKey: GJFRVGZCSGJSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-hydroxyethyl)-N-methylpropanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-hydroxyethyl)-N-methylpropanamide

Database IDs

• PubChem SID: 164275364
• PubChem CID: 16409359

CALCULATED PROPERTIES

• Acid pKa: 15.57485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6700519
• LogD (pH = 7.4): 1.6700525
• Log P: 1.6700525
• Molar Refractivity: 92.8453 cm^3
• Polarizability: 36.5604 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds