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

• ChemBase ID: 213078
• 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)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C18H19NO5/c1-10-9-23-15-8-16-13(6-12(10)15)11(2)14(18(22)24-16)7-17(21)19-4-3-5-20/h6,8-9,20H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: FZFPPTRAHZOBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268988
• PubChem CID: 4966538

CALCULATED PROPERTIES

• Acid pKa: 14.6799135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0617676
• LogD (pH = 7.4): 1.0617676
• Log P: 1.0617676
• Molar Refractivity: 88.213 cm^3
• Polarizability: 34.72202 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