1-[4-(dimethylamino)azepan-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 461503
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(nc(on1)CCC(=O)N1CCC(N(C)C)CCC1)c1occc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C17H24N4O3/c1-20(2)13-5-3-10-21(11-9-13)16(22)8-7-15-18-17(19-24-15)14-6-4-12-23-14/h4,6,12-13H,3,5,7-11H2,1-2H3
• InChIKey: LPXOYOCXHPFIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -2.1577885
• LogD (pH = 7.4): -0.97689664
• Log P: 1.3967793
• Molar Refractivity: 101.5214 cm^3
• Polarizability: 34.885273 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.49
• LOG S: -2.9
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6