N-[2-(azepan-1-yl)-2-phenylethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase ID: 655003
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1c(oc(n1)CCC(=O)NCC(N1CCCCCC1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)N1CCCCCC1)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-23(15-16-24-27-28-25(31-24)21-13-7-4-8-14-21)26-19-22(20-11-5-3-6-12-20)29-17-9-1-2-10-18-29/h3-8,11-14,22H,1-2,9-10,15-19H2,(H,26,30)
• InChIKey: JWJVWLPXAQMDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5847435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26692098
• LogD (pH = 7.4): 1.8829598
• Log P: 3.4419363
• Molar Refractivity: 133.183 cm^3
• Polarizability: 47.578342 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.33
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8