4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase ID: 407044
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCCNc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-18(22-11-10-21-16-2-1-9-20-12-16)14-5-3-13(4-6-14)17-23-19(26-24-17)15-7-8-15/h1-6,9,12,15,21H,7-8,10-11H2,(H,22,25)
• InChIKey: UKFBVMZFSKZYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• Synonyms: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.923768
• LogD (pH = 7.4): 2.1975884
• Log P: 2.203009
• Molar Refractivity: 110.0261 cm^3
• Polarizability: 36.791508 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.71
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7