(2S,3R)-3-hydroxy-2-[4-phenyl-5-(5-propylfuran-2-yl)-1H-imidazol-1-yl]butanamide

• ChemBase ID: 477892
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: n1(c(c2oc(cc2)CCC)c(nc1)c1ccccc1)[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: CCCc1ccc(o1)c1c(ncn1[C@H](C(=O)N)[C@H](O)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-3-7-15-10-11-16(26-15)19-17(14-8-5-4-6-9-14)22-12-23(19)18(13(2)24)20(21)25/h4-6,8-13,18,24H,3,7H2,1-2H3,(H2,21,25)/t13-,18+/m1/s1
• InChIKey: ZZLDSINOLISMMM-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-[4-phenyl-5-(5-propylfuran-2-yl)-1H-imidazol-1-yl]butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-[4-phenyl-5-(5-propylfuran-2-yl)imidazol-1-yl]butanamide
• Synonyms: (2S,3R)-3-hydroxy-2-[4-phenyl-5-(5-propyl-2-furyl)-1H-imidazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4732132
• LogD (pH = 7.4): 2.514564
• Log P: 2.5151231
• Molar Refractivity: 98.7162 cm^3
• Polarizability: 40.563747 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.73
• LOG S: -5.82
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 7