(2S,3R)-2-[2-(6-ethoxyquinolin-2-yl)-1H-imidazol-1-yl]-3-hydroxybutanamide

• ChemBase ID: 653940
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(c(c2nc3c(cc(cc3)OCC)cc2)ncc1)[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)c1nccn1[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C18H20N4O3/c1-3-25-13-5-7-14-12(10-13)4-6-15(21-14)18-20-8-9-22(18)16(11(2)23)17(19)24/h4-11,16,23H,3H2,1-2H3,(H2,19,24)/t11-,16+/m1/s1
• InChIKey: KQSIOZLUMFBDQV-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(6-ethoxyquinolin-2-yl)-1H-imidazol-1-yl]-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-[2-(6-ethoxyquinolin-2-yl)imidazol-1-yl]-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-[2-(6-ethoxyquinolin-2-yl)-1H-imidazol-1-yl]-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4536412
• LogD (pH = 7.4): 1.4553124
• Log P: 1.4553338
• Molar Refractivity: 102.1354 cm^3
• Polarizability: 37.57764 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -2.95
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 6