3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 860079
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C16H20N4O4S/c1-11-7-14(20-24-11)10-18-25(22,23)15-4-2-3-12(8-15)16(21)19-13-5-6-17-9-13/h2-4,7-8,13,17-18H,5-6,9-10H2,1H3,(H,19,21)
• InChIKey: ZADAYMDRRCKSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755606
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3991125
• LogD (pH = 7.4): -2.908839
• Log P: -0.93684256
• Molar Refractivity: 93.0608 cm^3
• Polarizability: 35.86755 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.07
• LOG S: -3.11
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 5