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

• ChemBase ID: 200535
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N(CC(=O)O)C
• Canonical SMILES: Cc1c(CC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C18H17NO6/c1-9-8-24-14-6-15-12(4-11(9)14)10(2)13(18(23)25-15)5-16(20)19(3)7-17(21)22/h4,6,8H,5,7H2,1-3H3,(H,21,22)
• InChIKey: KEJAFVRBDZDOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256445
• PubChem CID: 908537

CALCULATED PROPERTIES

• Acid pKa: 3.3689415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72367567
• LogD (pH = 7.4): -2.01699
• Log P: 1.3935692
• Molar Refractivity: 88.0366 cm^3
• Polarizability: 34.647587 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds