1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 739411
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C2CN(C(=O)CN3Cc4c(OCC3)cccc4)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-24-11-9-22-21(24)18-7-5-10-25(15-18)20(26)16-23-12-13-27-19-8-4-3-6-17(19)14-23/h3-4,6,8-9,11,18H,2,5,7,10,12-16H2,1H3
• InChIKey: SYCBBRILWNEIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 4-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.025598817
• LogD (pH = 7.4): 1.6300118
• Log P: 1.7145276
• Molar Refractivity: 105.4781 cm^3
• Polarizability: 40.70332 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.83
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4