N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 602581
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: n1c(sc(c1C)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N3O3S/c1-9-10(2)24-16(19-9)8-18-17(22)13-7-15(21)20-14-5-4-11(23-3)6-12(13)14/h4-6,13H,7-8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: RZZJEGHHUZGYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2314881
• LogD (pH = 7.4): 1.2320803
• Log P: 1.2320889
• Molar Refractivity: 92.4037 cm^3
• Polarizability: 34.669785 Å^3
• Polar Surface Area: 80.32 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: 1.31
• LOG S: -3.77
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3