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

• ChemBase ID: 196601
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO6/c1-13-15(3)31-21-12-22-19(11-18(13)21)14(2)17(25(28)32-22)7-9-24(27)26-16-6-8-20(29-4)23(10-16)30-5/h6,8,10-12H,7,9H2,1-5H3,(H,26,27)
• InChIKey: UIIZPLGOAFXQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252511
• PubChem CID: 1749220

CALCULATED PROPERTIES

• Acid pKa: 14.304059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0382657
• LogD (pH = 7.4): 4.0382657
• Log P: 4.0382657
• Molar Refractivity: 121.2908 cm^3
• Polarizability: 46.79427 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