2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

• ChemBase ID: 216972
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H23NO5/c1-10(2)16(8-22)21-19(23)6-15-12(4)14-5-13-11(3)9-25-17(13)7-18(14)26-20(15)24/h5,7,9-10,16,22H,6,8H2,1-4H3,(H,21,23)/t16-/m1/s1
• InChIKey: COMMYYXMSZOKAQ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272882
• PubChem CID: 8016462

CALCULATED PROPERTIES

• Acid pKa: 14.506499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.305878
• LogD (pH = 7.4): 2.3058782
• Log P: 2.3058782
• Molar Refractivity: 96.762 cm^3
• Polarizability: 38.399376 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds