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

• ChemBase ID: 217972
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)CCO
• InChI: InChI=1S/C25H25NO6/c1-16-18(7-8-24(29)26(9-11-27)10-12-28)25(30)32-23-14-22-20(13-19(16)23)21(15-31-22)17-5-3-2-4-6-17/h2-6,13-15,27-28H,7-12H2,1H3
• InChIKey: NCYSDPZNLSYRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273882
• PubChem CID: 16407959

CALCULATED PROPERTIES

• Acid pKa: 15.273095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1137538
• LogD (pH = 7.4): 2.1137545
• Log P: 2.1137545
• Molar Refractivity: 119.2326 cm^3
• Polarizability: 48.203266 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds