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

• ChemBase ID: 217778
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)O
• InChI: InChI=1S/C18H19NO6/c1-9-8-24-15-5-16-13(3-12(9)15)10(2)14(18(23)25-16)4-17(22)19-6-11(21)7-20/h3,5,8,11,20-21H,4,6-7H2,1-2H3,(H,19,22)
• InChIKey: FIHDTINUMCECJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273688
• PubChem CID: 16407774

CALCULATED PROPERTIES

• Acid pKa: 13.898253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37147287
• LogD (pH = 7.4): 0.37147275
• Log P: 0.3714729
• Molar Refractivity: 89.3101 cm^3
• Polarizability: 35.365498 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds