N-[(6-methylquinolin-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase ID: 412285
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: S1(=O)(=O)NC(C(=O)NCc2c3c(nccc3)ccc2C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H19N3O3S/c1-13-8-9-17-15(6-4-10-21-17)16(13)12-22-20(24)18-11-14-5-2-3-7-19(14)27(25,26)23-18/h2-10,18,23H,11-12H2,1H3,(H,22,24)
• InChIKey: TYMWSPZFMDZYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methylquinolin-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC Traditional name: N-[(6-methylquinolin-5-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• Synonyms: N-[(6-methylquinolin-5-yl)methyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.03082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3173785
• LogD (pH = 7.4): 2.3438036
• Log P: 2.3450634
• Molar Refractivity: 102.5461 cm^3
• Polarizability: 41.40729 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.55
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3