N-[(2S,4R,6S)-2-benzyl-6-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}oxan-4-yl]acetamide

• ChemBase ID: 680124
• Molecular Formular: C19H20ClN3O2S
• Molecular Mass: 389.899
• Monoisotopic Mass: 389.09647558
• SMILES: n1c(c(n2c1scc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C19H20ClN3O2S/c1-12(24)21-14-10-15(9-13-5-3-2-4-6-13)25-16(11-14)17-18(20)22-19-23(17)7-8-26-19/h2-8,14-16H,9-11H2,1H3,(H,21,24)/t14-,15+,16+/m1/s1
• InChIKey: NYSZFMICPHYSCQ-PMPSAXMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.575899
• LogD (pH = 7.4): 2.5759428
• Log P: 2.5759432
• Molar Refractivity: 114.3567 cm^3
• Polarizability: 39.38253 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.54
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4