N-[2-(1H-imidazol-4-yl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 219391
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H23N3O4/c1-12-14(3)28-19-9-20-18(8-17(12)19)13(2)16(22(27)29-20)4-5-21(26)24-7-6-15-10-23-11-25-15/h8-11H,4-7H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: FFMAMKNKMHLKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164275301
• PubChem CID: 16409294

CALCULATED PROPERTIES

• Acid pKa: 13.096759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4714271
• LogD (pH = 7.4): 2.2085006
• Log P: 2.2605276
• Molar Refractivity: 108.5506 cm^3
• Polarizability: 42.26643 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds