2-(methylamino)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 720681
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(nc(sc1)NC)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H14N4O2S/c1-15-14-18-11(7-21-14)13(20)17-10-6-12(19)16-9-5-3-2-4-8(9)10/h2-5,7,10H,6H2,1H3,(H,15,18)(H,16,19)(H,17,20)
• InChIKey: IUSQBFWIOVMSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445138
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2095177
• LogD (pH = 7.4): 1.2095221
• Log P: 1.2095257
• Molar Refractivity: 81.8227 cm^3
• Polarizability: 29.578157 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.08
• LOG S: -2.65
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3