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

• ChemBase ID: 214695
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc(ccc1OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)OC
• InChI: InChI=1S/C25H25NO6/c1-13-12-31-23-15(3)24-19(11-18(13)23)14(2)17(25(28)32-24)7-9-22(27)26-20-10-16(29-4)6-8-21(20)30-5/h6,8,10-12H,7,9H2,1-5H3,(H,26,27)
• InChIKey: WVIRHVWYQUMALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270605
• PubChem CID: 4968072

CALCULATED PROPERTIES

• Acid pKa: 12.229363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3521256
• LogD (pH = 7.4): 4.35212
• Log P: 4.3521256
• Molar Refractivity: 121.1823 cm^3
• Polarizability: 46.796463 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds