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

• ChemBase ID: 217203
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)O
• InChI: InChI=1S/C24H23NO5/c1-14(26)12-25-23(27)9-8-17-15(2)18-10-19-20(16-6-4-3-5-7-16)13-29-21(19)11-22(18)30-24(17)28/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H,25,27)/t14-/m1/s1
• InChIKey: YQXIMIMNILCTJN-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273113
• PubChem CID: 8016609

CALCULATED PROPERTIES

• Acid pKa: 14.951889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9967546
• LogD (pH = 7.4): 2.9967554
• Log P: 2.9967556
• Molar Refractivity: 112.4624 cm^3
• Polarizability: 45.752483 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds