3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

• ChemBase ID: 219215
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H25NO5/c1-15-14-30-22-12-23-21(11-20(15)22)16(2)19(25(29)31-23)8-9-24(28)26-18(13-27)10-17-6-4-3-5-7-17/h3-7,11-12,14,18,27H,8-10,13H2,1-2H3,(H,26,28)/t18-/m1/s1
• InChIKey: OCPBCEQEZZYQAP-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

Database IDs

• PubChem SID: 164275125
• PubChem CID: 16409129

CALCULATED PROPERTIES

• Acid pKa: 14.762203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5192773
• LogD (pH = 7.4): 3.5192778
• Log P: 3.5192778
• Molar Refractivity: 116.9864 cm^3
• Polarizability: 46.147865 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds