1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 861015
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• 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/C18H21N3O4S/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/h6-10H,2-5,11H2,1H3,(H,20,22)(H2,19,24,25)
• InChIKey: XSEQAIXIBZEZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2172365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52381
• LogD (pH = 7.4): 0.5232319
• Log P: 0.52381754
• Molar Refractivity: 99.9296 cm^3
• Polarizability: 38.21516 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: 0.27
• LOG S: -3.48
• Polar Surface Area: 111.26 Å^2
• Rotatable Bonds: 4