N-(1,2-oxazol-3-ylmethyl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 380998
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C20H19N5O2/c1-2-5-15(6-3-1)7-4-8-19-23-20(27-25-19)16-9-10-18(21-13-16)22-14-17-11-12-26-24-17/h1-3,5-6,9-13H,4,7-8,14H2,(H,21,22)
• InChIKey: GOFSVIZONNINQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N-(3-isoxazolylmethyl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.195997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.191067
• LogD (pH = 7.4): 4.299373
• Log P: 4.3009543
• Molar Refractivity: 114.2068 cm^3
• Polarizability: 38.340267 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -5.74
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8