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

• ChemBase ID: 567834
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c1-13-7-16(26-23-13)9-15-10-25-11-17(15)22-20(24)18-12-27-19(21-18)8-14-5-3-2-4-6-14/h2-7,12,15,17H,8-11H2,1H3,(H,22,24)/t15-,17+/m1/s1
• InChIKey: YSFFILFLSVCPPH-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2685351
• LogD (pH = 7.4): 2.2685416
• Log P: 2.2685416
• Molar Refractivity: 102.8196 cm^3
• Polarizability: 38.86005 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.41
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6