1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 421779
• Molecular Formular: C17H19N3O2S2
• Molecular Mass: 361.48166
• Monoisotopic Mass: 361.09186886
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C17H19N3O2S2/c1-20-14-6-4-3-5-12(14)13(7-16(20)21)17(22)18-8-11-9-24-15(19-11)10-23-2/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: LFWDTUNBLUFTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-3,4-dihydroquinoline-4-carboxamide
• Synonyms: 1-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2214901
• LogD (pH = 7.4): 1.2215391
• Log P: 1.2215401
• Molar Refractivity: 96.4803 cm^3
• Polarizability: 37.187546 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.05
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5