N-(2-hydroxy-3-methoxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 217793
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(O)COC)C)c(co3)C)C
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)O
• InChI: InChI=1S/C20H23NO6/c1-10-5-15-18(19-17(10)11(2)8-26-19)12(3)14(20(24)27-15)6-16(23)21-7-13(22)9-25-4/h5,8,13,22H,6-7,9H2,1-4H3,(H,21,23)
• InChIKey: MFIPNGHTKNZBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164273703
• PubChem CID: 16407788

CALCULATED PROPERTIES

• Acid pKa: 13.976354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5280207
• LogD (pH = 7.4): 1.5280206
• Log P: 1.5280207
• Molar Refractivity: 99.1025 cm^3
• Polarizability: 39.034046 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds