2-(furan-2-ylmethyl)-3-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]propan-1-ol

• ChemBase ID: 714466
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: o1c(nnc1CCC)NCC(Cc1occc1)CO
• Canonical SMILES: CCCc1nnc(o1)NCC(Cc1ccco1)CO
• InChI: InChI=1S/C13H19N3O3/c1-2-4-12-15-16-13(19-12)14-8-10(9-17)7-11-5-3-6-18-11/h3,5-6,10,17H,2,4,7-9H2,1H3,(H,14,16)
• InChIKey: DKMUBUNOONCOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethyl)-3-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-3-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]propan-1-ol
• Synonyms: 3-(2-furyl)-2-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.928273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7117734
• LogD (pH = 7.4): 0.71176374
• Log P: 0.711776
• Molar Refractivity: 73.1343 cm^3
• Polarizability: 26.460245 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -2.38
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 8