3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 339093
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccon1
• InChI: InChI=1S/C17H22N4O4S/c1-20-7-3-8-21(10-9-20)26(23,24)16-5-2-4-14(12-16)17(22)18-13-15-6-11-25-19-15/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,18,22)
• InChIKey: MISAHKZOZYAHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(4-methyl-1,4-diazepan-1-ylsulfonyl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.343228
• LogD (pH = 7.4): 0.02927297
• Log P: 0.17851481
• Molar Refractivity: 98.4323 cm^3
• Polarizability: 37.77079 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -2.67
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4