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

• ChemBase ID: 218078
• 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)N(CCO)C
• Canonical SMILES: Cc1c(CC(=O)N(CCO)C)c(=O)oc2c1cc1c(C)coc1c2
• 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(3)4-5-20/h6,8-9,20H,4-5,7H2,1-3H3
• InChIKey: VAHYOSNNOMJUKC-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-hydroxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-hydroxyethyl)-N-methylacetamide

Database IDs

• PubChem SID: 164273988
• PubChem CID: 16408059

CALCULATED PROPERTIES

• Molar Refractivity: 88.2443 cm^3
• Polarizability: 34.72202 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.688864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2254839
• LogD (pH = 7.4): 1.2254839
• Log P: 1.2254839

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds