4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylbenzamide

• ChemBase ID: 508395
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2ccc(c3nc(on3)C3CC3)cc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H19N3O5S/c1-20(13-8-26(23,24)9-14(13)21)17(22)12-6-2-10(3-7-12)15-18-16(25-19-15)11-4-5-11/h2-3,6-7,11,13-14,21H,4-5,8-9H2,1H3/t13-,14-/m1/s1
• InChIKey: ZQCAISUCEDQAPM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylbenzamide
• IUPAC Traditional name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylbenzamide
• Synonyms: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695168
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46275213
• LogD (pH = 7.4): 0.46275207
• Log P: 0.46275228
• Molar Refractivity: 104.0314 cm^3
• Polarizability: 36.65067 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.41
• LOG S: -2.91
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 4