N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase ID: 549790
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: n1c(noc1CN(C1CC1)CC#Cc1ccccc1)c1occc1
• Canonical SMILES: c1ccc(cc1)C#CCN(C1CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H17N3O2/c1-2-6-15(7-3-1)8-4-12-22(16-10-11-16)14-18-20-19(21-24-18)17-9-5-13-23-17/h1-3,5-7,9,13,16H,10-12,14H2
• InChIKey: IBWGBTYWZSMLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC Traditional name: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• Synonyms: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.159425
• LogD (pH = 7.4): 3.8346136
• Log P: 3.8558147
• Molar Refractivity: 99.8015 cm^3
• Polarizability: 34.772144 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -2.98
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 7