N-methyl-N-(quinolin-3-ylmethyl)-4-sulfamoylbutanamide

• ChemBase ID: 556224
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(c1)cccc2)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S/c1-18(15(19)7-4-8-22(16,20)21)11-12-9-13-5-2-3-6-14(13)17-10-12/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H2,16,20,21)
• InChIKey: UQGIOQTWBVKAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinolin-3-ylmethyl)-4-sulfamoylbutanamide
• IUPAC Traditional name: N-methyl-N-(quinolin-3-ylmethyl)-4-sulfamoylbutanamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-(quinolin-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.123817444
• LogD (pH = 7.4): 0.14286587
• Log P: 0.14313424
• Molar Refractivity: 83.8792 cm^3
• Polarizability: 34.504257 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -2.79
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6