(3S)-3-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}azepan-2-one

• ChemBase ID: 789627
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1(c(c2oc(cc2)CO)c(nc1)c1ccccc1)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: OCc1ccc(o1)c1c(ncn1[C@H]1CCCCNC1=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-12-15-9-10-17(26-15)19-18(14-6-2-1-3-7-14)22-13-23(19)16-8-4-5-11-21-20(16)25/h1-3,6-7,9-10,13,16,24H,4-5,8,11-12H2,(H,21,25)/t16-/m0/s1
• InChIKey: AKVDIXJDMZXNBF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.557748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8090936
• LogD (pH = 7.4): 1.8481646
• Log P: 1.8486912
• Molar Refractivity: 97.4625 cm^3
• Polarizability: 39.904926 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.4
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4