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

• ChemBase ID: 634342
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c12C(C(=O)NCCCc3nc(sc3)N)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H20N4O3S/c1-24-11-4-5-14-12(7-11)13(8-15(22)21-14)16(23)19-6-2-3-10-9-25-17(18)20-10/h4-5,7,9,13H,2-3,6,8H2,1H3,(H2,18,20)(H,19,23)(H,21,22)
• InChIKey: MOQIQIQTCAKAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153573
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.78188276
• LogD (pH = 7.4): 0.8433152
• Log P: 0.84416133
• Molar Refractivity: 96.5348 cm^3
• Polarizability: 35.97675 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -2.21
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 6