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

• ChemBase ID: 213714
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H25NO5/c1-16-18(9-10-24(27)26-11-6-12-29-2)25(28)31-23-14-22-20(13-19(16)23)21(15-30-22)17-7-4-3-5-8-17/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,26,27)
• InChIKey: LREGAPBCRNYPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269624
• PubChem CID: 4868806

CALCULATED PROPERTIES

• Acid pKa: 15.382773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2832656
• LogD (pH = 7.4): 3.2832668
• Log P: 3.2832668
• Molar Refractivity: 117.6602 cm^3
• Polarizability: 47.67111 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds