N-[2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase ID: 353550
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cccc2)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O3S/c1-14-19(12-26(2)13-20-22-17-10-6-7-11-18(17)23-20)24-21(29-14)15-8-4-5-9-16(15)25-30(3,27)28/h4-11,25H,12-13H2,1-3H3,(H,22,23)
• InChIKey: WBZBFKAVQZUVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• Synonyms: N-[2-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.507351
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0393664
• LogD (pH = 7.4): 1.3866253
• Log P: 1.4779074
• Molar Refractivity: 124.5725 cm^3
• Polarizability: 46.448444 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.1
• LOG S: -3.17
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 6