N-[7-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

• ChemBase ID: 658568
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c12c(C(c3nccs3)CC(=O)N1)cc(NC(=O)CCC)c(c2)OC
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1nccs1
• InChI: InChI=1S/C17H19N3O3S/c1-3-4-15(21)20-13-7-10-11(17-18-5-6-24-17)8-16(22)19-12(10)9-14(13)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UGJGEYOONLGGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]butanamide
• IUPAC Traditional name: N-[7-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-quinolin-6-yl]butanamide
• Synonyms: N-[7-methoxy-2-oxo-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.485701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9426835
• LogD (pH = 7.4): 1.9429492
• Log P: 1.942956
• Molar Refractivity: 94.0433 cm^3
• Polarizability: 34.817272 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.41
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5