4-chloro-N-methyl-3-{[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]amino}benzamide

• ChemBase ID: 843886
• Molecular Formular: C17H22ClN5O3
• Molecular Mass: 379.84128
• Monoisotopic Mass: 379.14111727
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1cc(C(=O)NC)ccc1Cl)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(Cc1noc(n1)CC(C)C)C)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-10(2)7-15-21-14(22-26-15)9-23(4)17(25)20-13-8-11(16(24)19-3)5-6-12(13)18/h5-6,8,10H,7,9H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: IDCZEAQYGFYNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-3-{[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]amino}benzamide
• IUPAC Traditional name: 4-chloro-N-methyl-3-{[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]amino}benzamide
• Synonyms: 4-chloro-3-({[[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]carbonyl}amino)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.891991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6832447
• LogD (pH = 7.4): 2.6832316
• Log P: 2.6832452
• Molar Refractivity: 101.1276 cm^3
• Polarizability: 36.852634 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.46
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6