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

• ChemBase ID: 784210
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N3O2S/c1-10-11(2)23-16(19-10)7-8-18-17(22)13-9-15(21)20-14-6-4-3-5-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: ZVMMWFUQUYQVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9744693
• LogD (pH = 7.4): 1.9756238
• Log P: 1.9756391
• Molar Refractivity: 91.4925 cm^3
• Polarizability: 33.784096 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: 2.19
• LOG S: -3.46
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4