2,7,8-trimethyl-N-[1-(1,3-thiazol-5-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase ID: 821874
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c12c(c(C(=O)NC(Cc3scnc3)C)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CC(NC(=O)c1cc(C)nc2c1ccc(c2C)C)Cc1cncs1
• InChI: InChI=1S/C19H21N3OS/c1-11-5-6-16-17(8-13(3)21-18(16)14(11)4)19(23)22-12(2)7-15-9-20-10-24-15/h5-6,8-10,12H,7H2,1-4H3,(H,22,23)
• InChIKey: HJASNCYAEURPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[1-(1,3-thiazol-5-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[1-(1,3-thiazol-5-yl)propan-2-yl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[1-methyl-2-(1,3-thiazol-5-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5742204
• LogD (pH = 7.4): 3.584242
• Log P: 3.5843713
• Molar Refractivity: 97.5176 cm^3
• Polarizability: 37.962254 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.17
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4