N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanediamide

• ChemBase ID: 437662
• Molecular Formular: C17H20ClFN4O3
• Molecular Mass: 382.8171032
• Monoisotopic Mass: 382.12079642
• SMILES: n1c(onc1CC)CN(C(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)Cc1onc(n1)CC
• InChI: InChI=1S/C17H20ClFN4O3/c1-3-14-21-16(26-22-14)10-23(4-2)17(25)8-7-15(24)20-11-5-6-13(19)12(18)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: ZQKBIQNQYSTRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]succinamide
• Synonyms: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7123857
• LogD (pH = 7.4): 2.7123857
• Log P: 2.712386
• Molar Refractivity: 97.0067 cm^3
• Polarizability: 35.676445 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.11
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 8