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

• ChemBase ID: 213376
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C23H25N3O4/c1-14-16(3)29-20-12-21-19(11-18(14)20)15(2)17(23(28)30-21)5-6-22(27)25-7-4-9-26-10-8-24-13-26/h8,10-13H,4-7,9H2,1-3H3,(H,25,27)
• InChIKey: JLNXFEVMLSPEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269286
• PubChem CID: 4967169

CALCULATED PROPERTIES

• Acid pKa: 15.100502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7700893
• LogD (pH = 7.4): 2.234261
• Log P: 2.3029265
• Molar Refractivity: 113.6119 cm^3
• Polarizability: 44.10727 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds