1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-cyclopentylpropan-1-one

• ChemBase ID: 506026
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N1(C(=O)CCC2CCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)CCC1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-19(28)26-12-10-25(11-13-26)17-21-6-8-23-22(16-21)18-27(14-15-30-23)24(29)9-7-20-4-2-3-5-20/h6,8,16,20H,2-5,7,9-15,17-18H2,1H3
• InChIKey: YZORFDOIFWGOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-cyclopentylpropan-1-one
• IUPAC Traditional name: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-cyclopentylpropan-1-one
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(3-cyclopentylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.97101223
• LogD (pH = 7.4): 2.061816
• Log P: 2.1298552
• Molar Refractivity: 118.0074 cm^3
• Polarizability: 45.901928 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -1.87
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5