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

• ChemBase ID: 217291
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)O
• InChI: InChI=1S/C20H23NO6/c1-10-12(3)26-17-7-18-15(5-14(10)17)11(2)16(20(24)27-18)6-19(23)21-8-13(22)9-25-4/h5,7,13,22H,6,8-9H2,1-4H3,(H,21,23)
• InChIKey: VDGLPHILYJUVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273201
• PubChem CID: 16407373

CALCULATED PROPERTIES

• Acid pKa: 13.977748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2141607
• LogD (pH = 7.4): 1.2141606
• Log P: 1.2141607
• Molar Refractivity: 99.211 cm^3
• Polarizability: 39.030884 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