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

• ChemBase ID: 697902
• Molecular Formular: C18H23N3O5S
• Molecular Mass: 393.45732
• Monoisotopic Mass: 393.13584185
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1nocc1)C)NCC1CCOCC1
• InChI: InChI=1S/C18H23N3O5S/c1-21(13-16-7-10-26-20-16)27(23,24)17-4-2-3-15(11-17)18(22)19-12-14-5-8-25-9-6-14/h2-4,7,10-11,14H,5-6,8-9,12-13H2,1H3,(H,19,22)
• InChIKey: BVUULGFSWULUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide
• Synonyms: 3-{[(isoxazol-3-ylmethyl)(methyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.693222
• LogD (pH = 7.4): 0.6932222
• Log P: 0.69322234
• Molar Refractivity: 100.8103 cm^3
• Polarizability: 38.80447 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.56
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6