1-phenyl-4-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butane-1,4-dione

• ChemBase ID: 497545
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C28H31N5O3/c34-25(23-5-2-1-3-6-23)8-10-27(35)33-17-18-36-26-9-7-22(19-24(26)21-33)20-31-13-15-32(16-14-31)28-29-11-4-12-30-28/h1-7,9,11-12,19H,8,10,13-18,20-21H2
• InChIKey: PUSBAMWFHWBLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butane-1,4-dione
• IUPAC Traditional name: 1-phenyl-4-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butane-1,4-dione
• Synonyms: 4-oxo-1-phenyl-4-[7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943744
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.221743
• LogD (pH = 7.4): 2.6502986
• Log P: 2.8263547
• Molar Refractivity: 139.7781 cm^3
• Polarizability: 52.96476 Å^3
• Polar Surface Area: 78.87 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: 2.14
• LOG S: -3.56
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7