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

• ChemBase ID: 649679
• Molecular Formular: C14H17N3O5S2
• Molecular Mass: 371.43188
• Monoisotopic Mass: 371.06096266
• SMILES: c1(c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)scc1)S(=O)(=O)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O5S2/c1-8-4-10(22-17-8)5-9-6-21-7-11(9)16-14(18)13-12(2-3-23-13)24(15,19)20/h2-4,9,11H,5-7H2,1H3,(H,16,18)(H2,15,19,20)/t9-,11+/m1/s1
• InChIKey: CWNWYKDLVBLZPI-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.979126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21472685
• LogD (pH = 7.4): -0.22458854
• Log P: -0.21459389
• Molar Refractivity: 87.8684 cm^3
• Polarizability: 33.889194 Å^3
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -2.38
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 5