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

• ChemBase ID: 211324
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C18H19NO4/c1-9(2)19-17(20)6-14-11(4)13-5-12-10(3)8-22-15(12)7-16(13)23-18(14)21/h5,7-9H,6H2,1-4H3,(H,19,20)
• InChIKey: JVJWAXWHTVWGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267234
• PubChem CID: 4838106

CALCULATED PROPERTIES

• Acid pKa: 14.682995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4652927
• LogD (pH = 7.4): 2.4652927
• Log P: 2.465293
• Molar Refractivity: 86.2227 cm^3
• Polarizability: 34.091816 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds