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

• ChemBase ID: 213848
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H25NO5/c1-15-18-12-20-22(30-16(2)24(20)17-8-5-4-6-9-17)14-21(18)31-25(28)19(15)13-23(27)26-10-7-11-29-3/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,26,27)
• InChIKey: DMAJBDDJEYYKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269758
• PubChem CID: 4869029

CALCULATED PROPERTIES

• Acid pKa: 14.72564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0382593
• LogD (pH = 7.4): 3.0382593
• Log P: 3.0382593
• Molar Refractivity: 118.2089 cm^3
• Polarizability: 47.590164 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds