1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 478499
• Molecular Formular: C27H31N5O2
• Molecular Mass: 457.56734
• Monoisotopic Mass: 457.24777526
• SMILES: N1(C(=O)CCc2nccnc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C27H31N5O2/c33-27(9-7-24-19-28-10-11-29-24)32-16-17-34-26-8-6-22(18-23(26)21-32)20-30-12-14-31(15-13-30)25-4-2-1-3-5-25/h1-6,8,10-11,18-19H,7,9,12-17,20-21H2
• InChIKey: KGLZBFZAOXPIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 7-[(4-phenyl-1-piperazinyl)methyl]-4-[3-(2-pyrazinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.052831188
• LogD (pH = 7.4): 1.7506357
• Log P: 2.209457
• Molar Refractivity: 133.0427 cm^3
• Polarizability: 51.068275 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -3.33
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6