N-(2-methylpropyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 223420
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C20H23NO4/c1-10(2)9-21-19(22)7-16-12(4)15-6-14-11(3)13(5)24-17(14)8-18(15)25-20(16)23/h6,8,10H,7,9H2,1-5H3,(H,21,22)
• InChIKey: WYZIBWMVWDPDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279330
• PubChem CID: 49652213

CALCULATED PROPERTIES

• Acid pKa: 14.729578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1357741
• LogD (pH = 7.4): 3.1357744
• Log P: 3.1357744
• Molar Refractivity: 95.9492 cm^3
• Polarizability: 37.69648 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds