benzyl({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl})(cyclopropylmethyl)amine

• ChemBase ID: 780878
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1c(noc1CN(CC1CC1)Cc1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C20H20ClN3O/c21-18-8-4-7-17(11-18)20-22-19(25-23-20)14-24(13-16-9-10-16)12-15-5-2-1-3-6-15/h1-8,11,16H,9-10,12-14H2
• InChIKey: VBUGBYCQFNBXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl})(cyclopropylmethyl)amine
• IUPAC Traditional name: benzyl({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl})(cyclopropylmethyl)amine
• Synonyms: N-benzyl-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(cyclopropylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0593295
• LogD (pH = 7.4): 4.783314
• Log P: 5.290831
• Molar Refractivity: 111.3143 cm^3
• Polarizability: 39.017258 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -4.28
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7