N-(2-methanesulfonamidoethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 732235
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: S(=O)(=O)(NCCNC(=O)C1c2c(NC(=O)C1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H19N3O5S/c1-22-11-5-3-4-9-10(8-12(18)17-13(9)11)14(19)15-6-7-16-23(2,20)21/h3-5,10,16H,6-8H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: VVIBGKLQYSXDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonamidoethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonamidoethyl)-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 8-methoxy-N-{2-[(methylsulfonyl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.445193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4846733
• LogD (pH = 7.4): -1.484708
• Log P: -1.4846728
• Molar Refractivity: 84.6025 cm^3
• Polarizability: 32.852737 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.31
• LOG S: -1.88
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5