N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 786500
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1)C)c(cc(c2)C)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C19H22N4O3/c1-11-7-12(2)18-14(8-11)15(9-13(3)21-18)19(24)20-6-5-17-22-16(10-25-4)23-26-17/h7-9H,5-6,10H2,1-4H3,(H,20,24)
• InChIKey: XCCGEHWZUXNBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6,8-trimethylquinoline-4-carboxamide
• Synonyms: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5212786
• LogD (pH = 7.4): 2.5268197
• Log P: 2.5268908
• Molar Refractivity: 98.9612 cm^3
• Polarizability: 37.8308 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6