N-(2-methanesulfonylethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 784242
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H18N4O4S/c1-11-18-13-5-3-4-6-15(13)20(11)10-12-9-14(19-24-12)16(21)17-7-8-25(2,22)23/h3-6,9H,7-8,10H2,1-2H3,(H,17,21)
• InChIKey: HOAOQMHCHWUWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(methylsulfonyl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.315936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8941677
• LogD (pH = 7.4): -0.2661342
• Log P: -0.24487634
• Molar Refractivity: 91.9085 cm^3
• Polarizability: 36.337196 Å^3
• Polar Surface Area: 107.09 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: -0.6
• LOG S: -2.64
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 6