1-(azepan-1-yl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 820832
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c25-20(24-11-5-1-2-6-12-24)10-9-18-22-23-19(26-18)13-15-14-21-17-8-4-3-7-16(15)17/h3-4,7-8,14,21H,1-2,5-6,9-13H2
• InChIKey: DFUNOPVHTHPCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 3-({5-[3-(1-azepanyl)-3-oxopropyl]-1,3,4-oxadiazol-2-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.9253 cm^3
• Polarizability: 39.041546 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.959842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8941237
• LogD (pH = 7.4): 1.8941239
• Log P: 1.8941239

供应商提供(Chembridge)

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -4.63