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

• ChemBase ID: 459557
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(25-10-19-11)6-7-21(2)18(23)14-9-17(22)20-15-5-4-12(24-3)8-13(14)15/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,20,22)
• InChIKey: ROSXJUAGAZUROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1575105
• LogD (pH = 7.4): 1.1578342
• Log P: 1.1578383
• Molar Refractivity: 97.5666 cm^3
• Polarizability: 36.579 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.54
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5