N-{[(2-hydroxypropyl)carbamoyl]methyl}-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamide

• ChemBase ID: 216674
• Molecular Formular: C24H29N3O7
• Molecular Mass: 471.50296
• Monoisotopic Mass: 471.20055028
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)NCC(O)C)C)C)C)C
• Canonical SMILES: CC(CNC(=O)CNC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)O
• InChI: InChI=1S/C24H29N3O7/c1-11-6-17-22(23-21(11)13(3)15(5)33-23)14(4)16(24(32)34-17)7-18(29)26-9-20(31)27-10-19(30)25-8-12(2)28/h6,12,28H,7-10H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)
• InChIKey: HZTGRLYSBUPUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2-hydroxypropyl)carbamoyl]methyl}-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamide
• IUPAC Traditional name: N-{[(2-hydroxypropyl)carbamoyl]methyl}-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetamide

Database IDs

• PubChem SID: 164272584
• PubChem CID: 16406924

CALCULATED PROPERTIES

• Acid pKa: 12.109924
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.07920102
• LogD (pH = 7.4): -0.07920841
• Log P: -0.0792009
• Molar Refractivity: 123.5643 cm^3
• Polarizability: 48.089798 Å^3
• Polar Surface Area: 146.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds