N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide

• ChemBase ID: 416194
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc2c(c1=O)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H24N4O3/c1-4-23(12-17-21-18(27-22-17)11-14(2)3)19(25)13-24-10-9-15-7-5-6-8-16(15)20(24)26/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: QPJANFDTBQZADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1-oxoisoquinolin-2-yl)acetamide
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.217468
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8920915
• LogD (pH = 7.4): 2.8920915
• Log P: 2.8920915
• Molar Refractivity: 103.7379 cm^3
• Polarizability: 38.3759 Å^3
• Polar Surface Area: 79.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -4.21
• Polar Surface Area: 81.23 Å^2