N-(1H-imidazol-2-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 226659
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ncc[nH]1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ncc[nH]1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H19N3O4/c1-10-9-26-17-12(3)18-15(8-14(10)17)11(2)13(19(25)27-18)4-5-16(24)23-20-21-6-7-22-20/h6-9H,4-5H2,1-3H3,(H2,21,22,23,24)
• InChIKey: MBOBDLAAGZZDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1H-imidazol-2-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164282569
• PubChem CID: 71753817

CALCULATED PROPERTIES

• Acid pKa: 9.970415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2268496
• LogD (pH = 7.4): 3.23204
• Log P: 3.2332482
• Molar Refractivity: 100.684 cm^3
• Polarizability: 38.58583 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds