N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 565398
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: c1(nc(on1)CCC(=O)N(Cc1cnccc1)CCCC)c1c(F)cccc1
• Canonical SMILES: CCCCN(C(=O)CCc1onc(n1)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C21H23FN4O2/c1-2-3-13-26(15-16-7-6-12-23-14-16)20(27)11-10-19-24-21(25-28-19)17-8-4-5-9-18(17)22/h4-9,12,14H,2-3,10-11,13,15H2,1H3
• InChIKey: CPZVCTHUWJSJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-butyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6609144
• LogD (pH = 7.4): 3.7327363
• Log P: 3.7337532
• Molar Refractivity: 115.5805 cm^3
• Polarizability: 40.020954 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -2.84
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 9