4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide

• ChemBase ID: 733498
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(nc(on1)CCCC(=O)NCC[C@H](CO)C)c1occc1
• Canonical SMILES: OC[C@@H](CCNC(=O)CCCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C15H21N3O4/c1-11(10-19)7-8-16-13(20)5-2-6-14-17-15(18-22-14)12-4-3-9-21-12/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,16,20)/t11-/m1/s1
• InChIKey: LKDJUXWSBPYNSF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide
• Synonyms: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-4-hydroxy-3-methylbutyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3092794
• LogD (pH = 7.4): 1.3092796
• Log P: 1.3092796
• Molar Refractivity: 91.4039 cm^3
• Polarizability: 31.059793 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.003
• LOG S: -2.75
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 9