3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 567289
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O3/c29-24(28-13-14-30-21-8-4-1-5-18(21)16-28)12-11-23-27-26-22(31-23)10-9-17-15-25-20-7-3-2-6-19(17)20/h1-8,15,25H,9-14,16H2
• InChIKey: JRAASSIGOOXKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• Synonyms: 4-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4390345
• LogD (pH = 7.4): 2.4390347
• Log P: 2.4390347
• Molar Refractivity: 117.8901 cm^3
• Polarizability: 45.55051 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -5.52
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6