N-ethyl-2,8-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase ID: 549423
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(noc1CN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)CC)C(C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1cccc2C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-6-24(11-17-22-19(12(2)3)23-26-17)20(25)16-10-14(5)21-18-13(4)8-7-9-15(16)18/h7-10,12H,6,11H2,1-5H3
• InChIKey: LOOGSKJWLPZXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,8-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.833133
• LogD (pH = 7.4): 3.8368285
• Log P: 3.8368757
• Molar Refractivity: 101.6139 cm^3
• Polarizability: 38.974144 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.32
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3