3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase ID: 865035
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-7-10-21-8-1-2-9-21)14-4-3-5-16(12-14)26(23,24)19-13-15-6-11-25-20-15/h3-6,11-12,19H,1-2,7-10,13H2,(H,18,22)
• InChIKey: GEGJYIZFYWMNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• Synonyms: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-(2-pyrrolidin-1-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1841629
• LogD (pH = 7.4): -0.41139778
• Log P: 0.35667297
• Molar Refractivity: 98.1802 cm^3
• Polarizability: 37.770897 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.04
• LOG S: -3.23
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7