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

• ChemBase ID: 515488
• Molecular Formular: C14H15ClN2O3S
• Molecular Mass: 326.7985
• Monoisotopic Mass: 326.04919103
• SMILES: c1(sc(cc1)Cl)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H15ClN2O3S/c1-8-4-10(20-17-8)5-9-6-19-7-11(9)16-14(18)12-2-3-13(15)21-12/h2-4,9,11H,5-7H2,1H3,(H,16,18)/t9-,11+/m1/s1
• InChIKey: MEDVKCWWCQAWFX-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9494107
• LogD (pH = 7.4): 1.9494157
• Log P: 1.949416
• Molar Refractivity: 79.6752 cm^3
• Polarizability: 30.427498 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.12
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4