ethyl 3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}propanoate

• ChemBase ID: 572050
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)CCn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-2-24-17(23)10-11-21-13-20-18(14-6-4-3-5-7-14)19(21)16-9-8-15(12-22)25-16/h3-9,13,22H,2,10-12H2,1H3
• InChIKey: UJCXLUAKNIBZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}propanoate
• IUPAC Traditional name: ethyl 3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}propanoate
• Synonyms: ethyl 3-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.061049
• LogD (pH = 7.4): 2.1087
• Log P: 2.1093502
• Molar Refractivity: 93.0734 cm^3
• Polarizability: 38.34358 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.74389

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -3.84
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 8