2-(N-methyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 199190
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: Cc1c(CCC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C20H21NO6/c1-10-12(3)26-16-8-17-15(7-14(10)16)11(2)13(20(25)27-17)5-6-18(22)21(4)9-19(23)24/h7-8H,5-6,9H2,1-4H3,(H,23,24)
• InChIKey: WFDKFZWBQGLSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: (N-methyl-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164255100
• PubChem CID: 1754591

CALCULATED PROPERTIES

• Acid pKa: 3.3999546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.049942985
• LogD (pH = 7.4): -1.3652345
• Log P: 2.0376992
• Molar Refractivity: 97.7873 cm^3
• Polarizability: 38.23989 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds