N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase ID: 512760
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(NS(=O)(=O)C)c3)OC)ncnn1CC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1ncnn1CC
• InChI: InChI=1S/C15H19N5O4S/c1-4-20-15(16-8-17-20)10-6-14(21)18-11-7-13(24-2)12(5-9(10)11)19-25(3,22)23/h5,7-8,10,19H,4,6H2,1-3H3,(H,18,21)
• InChIKey: PKNOSYVGNHGQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC Traditional name: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• Synonyms: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.878624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6290355
• LogD (pH = 7.4): -0.73578066
• Log P: -0.6273641
• Molar Refractivity: 104.2533 cm^3
• Polarizability: 35.23076 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.9