3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 408651
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1[C@@H](CNCC1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H20N4O4S/c1-12-10-17-6-7-20(12)25(22,23)15-4-2-3-13(9-15)16(21)18-11-14-5-8-24-19-14/h2-5,8-9,12,17H,6-7,10-11H2,1H3,(H,18,21)/t12-/m1/s1
• InChIKey: XXWGNLPNQXBYEB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(2R)-2-methylpiperazin-1-ylsulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6662194
• LogD (pH = 7.4): -0.11438289
• Log P: 0.15208215
• Molar Refractivity: 92.691 cm^3
• Polarizability: 35.94129 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -2.36
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4