N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 825810
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H15N3O2S/c1-2-10-9-22-15(18-10)8-17-16(21)12-7-14(20)19-13-6-4-3-5-11(12)13/h3-7,9H,2,8H2,1H3,(H,17,21)(H,19,20)
• InChIKey: OFFXUMZSDPQDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.793176
• LogD (pH = 7.4): 1.7932991
• Log P: 1.7933013
• Molar Refractivity: 86.3637 cm^3
• Polarizability: 32.027 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.32
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4