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

• ChemBase ID: 354248
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H21N3O5S/c1-12-8-14(20-25-12)10-19-26(22,23)16-6-2-4-13(9-16)17(21)18-11-15-5-3-7-24-15/h2,4,6,8-9,15,19H,3,5,7,10-11H2,1H3,(H,18,21)
• InChIKey: QWTPBFHQRTYOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66589177
• LogD (pH = 7.4): 0.6645915
• Log P: 0.66590977
• Molar Refractivity: 96.0245 cm^3
• Polarizability: 36.903828 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -3.38
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6