3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase ID: 682462
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nc(on1)CCC(=O)N(Cc1occc1)C(CO)CC)c1occc1
• Canonical SMILES: CCC(N(C(=O)CCc1onc(n1)c1ccco1)Cc1ccco1)CO
• InChI: InChI=1S/C18H21N3O5/c1-2-13(12-22)21(11-14-5-3-9-24-14)17(23)8-7-16-19-18(20-26-16)15-6-4-10-25-15/h3-6,9-10,13,22H,2,7-8,11-12H2,1H3
• InChIKey: BXTGJADPOSRFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• IUPAC Traditional name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• Synonyms: N-(2-furylmethyl)-3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[1-(hydroxymethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8802679
• LogD (pH = 7.4): 1.880268
• Log P: 1.880268
• Molar Refractivity: 103.6643 cm^3
• Polarizability: 35.697456 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.43
• LOG S: -3.04
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 9