N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 581628
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O4S/c1-25(22,23)20-5-6-24-14(9-20)8-16-15(21)12-3-2-4-13(7-12)19-10-17-18-11-19/h2-4,7,10-11,14H,5-6,8-9H2,1H3,(H,16,21)
• InChIKey: MZTPJUHYDNZDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1944275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5680166
• LogD (pH = 7.4): -1.5678824
• Log P: -1.5678807
• Molar Refractivity: 102.8337 cm^3
• Polarizability: 35.786522 Å^3
• Polar Surface Area: 106.42 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: -0.77
• LOG S: -2.52
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4