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

• ChemBase ID: 518292
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(nc(sc1)C)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)C
• InChI: InChI=1S/C14H17N3O3S/c1-8-3-11(20-17-8)4-10-5-19-6-12(10)16-14(18)13-7-21-9(2)15-13/h3,7,10,12H,4-6H2,1-2H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: TWRWGNBYYCWEAT-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43419346
• LogD (pH = 7.4): 0.4342017
• Log P: 0.4342018
• Molar Refractivity: 78.0977 cm^3
• Polarizability: 29.349884 Å^3
• Polar Surface Area: 77.25 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: -0.05
• LOG S: -2.71
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4