[(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 838382
• Molecular Formular: C20H27NO2S
• Molecular Mass: 345.49888
• Monoisotopic Mass: 345.17625011
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c(C)cccc2)CC(C)C)cc1)C
• Canonical SMILES: CC(CN(Cc1ccccc1C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H27NO2S/c1-16(2)13-21(15-19-8-6-5-7-17(19)3)14-18-9-11-20(12-10-18)24(4,22)23/h5-12,16H,13-15H2,1-4H3
• InChIKey: MQQJCFVXVIKTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• Synonyms: 2-methyl-N-(2-methylbenzyl)-N-[4-(methylsulfonyl)benzyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9903313
• LogD (pH = 7.4): 3.7137232
• Log P: 4.237149
• Molar Refractivity: 102.0023 cm^3
• Polarizability: 40.251965 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.01
• LOG S: -4.13
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 7