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

• ChemBase ID: 530279
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1C)C)ccc(c2)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N4O3/c1-11-5-6-15-14(9-11)18(12(2)13(3)21-15)19(24)20-8-7-17-22-16(10-25-4)23-26-17/h5-6,9H,7-8,10H2,1-4H3,(H,20,24)
• InChIKey: JZRMLHBBZPCUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.513601
• LogD (pH = 7.4): 2.526721
• Log P: 2.5268908
• Molar Refractivity: 98.9612 cm^3
• Polarizability: 37.830067 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