N-[3-(1H-imidazol-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 213758
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCn1cncc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCn1ccnc1
• InChI: InChI=1S/C22H23N3O4/c1-13-9-17-20(21-19(13)14(2)11-28-21)15(3)16(22(27)29-17)10-18(26)24-5-4-7-25-8-6-23-12-25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,24,26)
• InChIKey: BEFOQQHLPKJBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164269668
• PubChem CID: 4868886

CALCULATED PROPERTIES

• Acid pKa: 14.660554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6393816
• LogD (pH = 7.4): 2.1035526
• Log P: 2.1722178
• Molar Refractivity: 108.9024 cm^3
• Polarizability: 42.27017 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds