2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide

• ChemBase ID: 218204
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(CO)(CO)CC
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)(CO)CO
• InChI: InChI=1S/C20H23NO6/c1-4-20(9-22,10-23)21-18(24)6-15-12(3)14-5-13-11(2)8-26-16(13)7-17(14)27-19(15)25/h5,7-8,22-23H,4,6,9-10H2,1-3H3,(H,21,24)
• InChIKey: UQGVYVLQHZIEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide

Database IDs

• PubChem SID: 164274114
• PubChem CID: 16408182

CALCULATED PROPERTIES

• Acid pKa: 12.6186905
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1745719
• LogD (pH = 7.4): 1.1745696
• Log P: 1.174572
• Molar Refractivity: 98.4723 cm^3
• Polarizability: 39.03642 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds