N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide

• ChemBase ID: 707323
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: Cc1noc(c1)c1ccc(o1)S(=O)(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H20N2O4S/c1-10-9-15(22-17-10)14-7-8-16(21-14)23(19,20)18-13-6-5-11-3-2-4-12(11)13/h7-9,11-13,18H,2-6H2,1H3/t11-,12-,13-/m0/s1
• InChIKey: DRHIYPLPDSECDR-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• Synonyms: 5-(3-methylisoxazol-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]furan-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9096813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0016706
• LogD (pH = 7.4): 1.9011967
• Log P: 2.0031688
• Molar Refractivity: 84.0362 cm^3
• Polarizability: 34.503216 Å^3
• Polar Surface Area: 85.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -3.89
• Polar Surface Area: 85.34 Å^2
• Rotatable Bonds: 3