N-[3-(morpholin-4-yl)propyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 735557
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: o1c(nnc1CCC)NCCCN1CCOCC1
• Canonical SMILES: CCCc1nnc(o1)NCCCN1CCOCC1
• InChI: InChI=1S/C12H22N4O2/c1-2-4-11-14-15-12(18-11)13-5-3-6-16-7-9-17-10-8-16/h2-10H2,1H3,(H,13,15)
• InChIKey: CUSLLXCOWTYVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-(3-morpholin-4-ylpropyl)-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.150908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.97886
• LogD (pH = 7.4): 0.16197902
• Log P: 0.23998672
• Molar Refractivity: 72.2783 cm^3
• Polarizability: 26.438446 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -0.59
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 7