6-methoxy-2-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 623667
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H17N5O3S/c1-23-9-2-3-12-10(6-9)11(7-13(21)18-12)15(22)16-4-5-24-14-8-17-20-19-14/h2-3,6,8,11H,4-5,7H2,1H3,(H,16,22)(H,18,21)(H,17,19,20)
• InChIKey: NJYVNPZDLSFQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.17763352
• LogD (pH = 7.4): -0.038277593
• Log P: 0.1812773
• Molar Refractivity: 91.9567 cm^3
• Polarizability: 34.228775 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.16
• LOG S: -3.18
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6