N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 579550
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1cc(on1)C[C@@H]1COC[C@@H]1NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H16N4O3S/c1-9-4-11(22-18-9)5-10-7-21-8-13(10)16-14(20)12-6-19-2-3-23-15(19)17-12/h2-4,6,10,13H,5,7-8H2,1H3,(H,16,20)/t10-,13+/m1/s1
• InChIKey: VKWJZJMWFJWIEN-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4723117
• LogD (pH = 7.4): 0.4723487
• Log P: 0.47234923
• Molar Refractivity: 95.903 cm^3
• Polarizability: 31.467379 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -2.94
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4