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

• ChemBase ID: 213267
• 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)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C22H23N3O4/c1-13-15(3)28-19-11-20-17(9-16(13)19)14(2)18(22(27)29-20)10-21(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: ODUGGOJNUROOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269177
• PubChem CID: 4966920

CALCULATED PROPERTIES

• Acid pKa: 14.679205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3255216
• LogD (pH = 7.4): 1.7896925
• Log P: 1.8583578
• Molar Refractivity: 109.0109 cm^3
• Polarizability: 42.266956 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