N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide

• ChemBase ID: 575088
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1noc(c1)c1ccc(o1)S(=O)(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H22N2O6S/c1-12-10-15(25-18-12)14-2-3-16(24-14)26(20,21)19-13-4-7-23-17(11-13)5-8-22-9-6-17/h2-3,10,13,19H,4-9,11H2,1H3
• InChIKey: XVBQDWGPTVGXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-5-(3-methylisoxazol-5-yl)furan-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.909982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13972394
• LogD (pH = 7.4): -0.2401381
• Log P: -0.13822673
• Molar Refractivity: 92.6446 cm^3
• Polarizability: 37.79158 Å^3
• Polar Surface Area: 103.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.65
• LOG S: -3.48
• Polar Surface Area: 103.8 Å^2
• Rotatable Bonds: 3