[1-(4-chlorophenyl)propan-2-yl]({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase ID: 690290
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: n1c(onc1C(C)C)C(NC(Cc1ccc(Cl)cc1)C)C
• Canonical SMILES: CC(NC(c1onc(n1)C(C)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O/c1-10(2)15-19-16(21-20-15)12(4)18-11(3)9-13-5-7-14(17)8-6-13/h5-8,10-12,18H,9H2,1-4H3
• InChIKey: UXVQOURBLIWGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)propan-2-yl]({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC Traditional name: [1-(4-chlorophenyl)propan-2-yl][1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• Synonyms: 1-(4-chlorophenyl)-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7472987
• LogD (pH = 7.4): 4.357172
• Log P: 4.680998
• Molar Refractivity: 86.16 cm^3
• Polarizability: 32.99279 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -3.42
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 6