1-(azepan-1-yl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase ID: 457999
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)N1CCCCCC1)OC
• InChI: InChI=1S/C20H27N3O4/c1-25-16-7-8-17(26-2)15(13-16)14-19-22-21-18(27-19)9-10-20(24)23-11-5-3-4-6-12-23/h7-8,13H,3-6,9-12,14H2,1-2H3
• InChIKey: XRTKHFZZEBSRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• Synonyms: 1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4800191
• LogD (pH = 7.4): 1.4800193
• Log P: 1.4800193
• Molar Refractivity: 102.7652 cm^3
• Polarizability: 38.911854 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.78
• LOG S: -3.23
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5