N-(2,2-dimethyloxan-4-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 225366
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC(OCC1)(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H29NO5/c1-13-12-28-21-15(3)22-19(10-18(13)21)14(2)17(23(27)30-22)6-7-20(26)25-16-8-9-29-24(4,5)11-16/h10,12,16H,6-9,11H2,1-5H3,(H,25,26)
• InChIKey: ZLUXITBWFBZBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164281276
• PubChem CID: 56763573

CALCULATED PROPERTIES

• Acid pKa: 15.200235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3082347
• LogD (pH = 7.4): 3.3082376
• Log P: 3.3082378
• Molar Refractivity: 114.23 cm^3
• Polarizability: 45.030724 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds