6-methoxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 604636
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c12C(C(=O)NCCCc3c(ncs3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(25-10-20-11)4-3-7-19-18(23)14-9-17(22)21-15-6-5-12(24-2)8-13(14)15/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: ZUFAUPJOLCTHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3783947
• LogD (pH = 7.4): 1.3787266
• Log P: 1.3787309
• Molar Refractivity: 97.3145 cm^3
• Polarizability: 36.579018 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: 0.97
• LOG S: -2.65
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6