[(4-methanesulfonylphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 836998
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ncccc2)CC2OCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H24N2O3S/c1-25(22,23)19-9-7-16(8-10-19)13-21(15-18-6-4-12-24-18)14-17-5-2-3-11-20-17/h2-3,5,7-11,18H,4,6,12-15H2,1H3
• InChIKey: ILNASVFBLIPBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methanesulfonylphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-[4-(methylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5663116
• LogD (pH = 7.4): 1.7587106
• Log P: 1.7618127
• Molar Refractivity: 98.7925 cm^3
• Polarizability: 39.37402 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.75
• LOG S: -0.16
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7