[(4-methanesulfonylphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 497795
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(no2)c2ccccc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-21(13-15-8-10-18(11-9-15)25(2,22)23)14-17-12-19(20-24-17)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
• InChIKey: CBHXMMMBEZRLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methanesulfonylphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[(3-phenylisoxazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1687253
• LogD (pH = 7.4): 2.7796173
• Log P: 2.7970464
• Molar Refractivity: 99.3006 cm^3
• Polarizability: 39.881714 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.15
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6