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

• ChemBase ID: 218182
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)O
• InChI: InChI=1S/C18H19NO5/c1-9-8-23-15-6-16-13(4-12(9)15)11(3)14(18(22)24-16)5-17(21)19-7-10(2)20/h4,6,8,10,20H,5,7H2,1-3H3,(H,19,21)
• InChIKey: JYKHKIMHFHTVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274092
• PubChem CID: 16408160

CALCULATED PROPERTIES

• Acid pKa: 14.560673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4183828
• LogD (pH = 7.4): 1.4183829
• Log P: 1.4183829
• Molar Refractivity: 87.7664 cm^3
• Polarizability: 34.72202 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds