2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 202006
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-14(6-13(9)17)10(2)12(19(24)26-18)4-5-15(21)20-7-16(22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: QBTUPRMJUKJSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: (3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164257916
• PubChem CID: 1762781

CALCULATED PROPERTIES

• Acid pKa: 3.3263175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02998668
• LogD (pH = 7.4): -1.2925133
• Log P: 2.1278832
• Molar Refractivity: 92.7821 cm^3
• Polarizability: 36.407978 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds