1-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 681142
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c1-19-12-14(16(21)13-6-2-3-7-15(13)19)17(22)18-8-11-25(23,24)20-9-4-5-10-20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,18,22)
• InChIKey: NRPKFEPZVQNLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]quinoline-3-carboxamide
• Synonyms: 1-methyl-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.799426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08839913
• LogD (pH = 7.4): 0.08840318
• Log P: 0.08840325
• Molar Refractivity: 95.6028 cm^3
• Polarizability: 36.64879 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.37
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4