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

• ChemBase ID: 689501
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c12C(C(=O)NCCc3nc(sc3)CC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: CCc1scc(n1)CCNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C18H21N3O3S/c1-3-17-20-11(10-25-17)6-7-19-18(23)14-9-16(22)21-15-5-4-12(24-2)8-13(14)15/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: RVIMANKTUFHYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5222548
• LogD (pH = 7.4): 1.5237573
• Log P: 1.5237767
• Molar Refractivity: 96.6737 cm^3
• Polarizability: 36.58047 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.89
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6