N-(2-hydroxybutyl)-4-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 389795
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1ccc(C(=O)NCC(O)CC)cc1
• Canonical SMILES: CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ccon1)C)O
• InChI: InChI=1S/C16H21N3O5S/c1-3-14(20)10-17-16(21)12-4-6-15(7-5-12)25(22,23)19(2)11-13-8-9-24-18-13/h4-9,14,20H,3,10-11H2,1-2H3,(H,17,21)
• InChIKey: PZQKEFTZMDMFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxybutyl)-4-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(2-hydroxybutyl)-4-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-(2-hydroxybutyl)-4-{[(3-isoxazolylmethyl)(methyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5204307
• LogD (pH = 7.4): 0.52043074
• Log P: 0.52043086
• Molar Refractivity: 92.7519 cm^3
• Polarizability: 35.792496 Å^3
• Polar Surface Area: 112.74 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: 0.58
• LOG S: -2.37
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 7