2,3,6-trimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinoline-4-carboxamide

• ChemBase ID: 696156
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCOc1nonc1C)c(c(n2)C)C
• InChI: InChI=1S/C18H20N4O3/c1-10-5-6-15-14(9-10)16(11(2)12(3)20-15)17(23)19-7-8-24-18-13(4)21-25-22-18/h5-6,9H,7-8H2,1-4H3,(H,19,23)
• InChIKey: CZCNNDIAQWPCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.308967
• LogD (pH = 7.4): 2.3219838
• Log P: 2.3221524
• Molar Refractivity: 94.4561 cm^3
• Polarizability: 35.908924 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.0
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5