3-(benzenesulfonyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase ID: 354842
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: S(=O)(=O)(CCC(=O)N(Cc1c2c(nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCS(=O)(=O)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H20N2O3S/c1-22(15-16-7-5-11-19-18(16)10-6-13-21-19)20(23)12-14-26(24,25)17-8-3-2-4-9-17/h2-11,13H,12,14-15H2,1H3
• InChIKey: ZWGBYDQFHOIWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC Traditional name: 3-(benzenesulfonyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• Synonyms: N-methyl-3-(phenylsulfonyl)-N-(5-quinolinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.45711
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1851916
• LogD (pH = 7.4): 2.203044
• Log P: 2.2032769
• Molar Refractivity: 100.9121 cm^3
• Polarizability: 41.087772 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.35
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 6