1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 355694
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H17N3O4S/c1-21-16-5-3-2-4-13(16)10-15(18(21)23)17(22)20-11-12-6-8-14(9-7-12)26(19,24)25/h2-10H,11H2,1H3,(H,20,22)(H2,19,24,25)
• InChIKey: NYEXVHWOIOQZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]quinoline-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7956814
• LogD (pH = 7.4): 0.79510325
• Log P: 0.7956888
• Molar Refractivity: 97.9588 cm^3
• Polarizability: 37.7758 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -2.27
• Polar Surface Area: 111.26 Å^2
• Rotatable Bonds: 4