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

• ChemBase ID: 360075
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)Cc1cscn1
• InChI: InChI=1S/C25H28N4O2S/c30-25(15-22-18-32-19-26-22)29-12-13-31-24-7-6-20(14-21(24)17-29)16-27-8-10-28(11-9-27)23-4-2-1-3-5-23/h1-7,14,18-19H,8-13,15-17H2
• InChIKey: FCLYSPPCQBHOGY-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}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(1,3-thiazol-4-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.21414
• LogD (pH = 7.4): 2.9121368
• Log P: 3.3709602
• Molar Refractivity: 128.0157 cm^3
• Polarizability: 48.790573 Å^3
• Polar Surface Area: 48.91 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: 3.6
• LOG S: -3.53
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5