4-(4-chlorobenzoyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 366003
• Molecular Formular: C27H28ClN3O2
• Molecular Mass: 461.98312
• Monoisotopic Mass: 461.18700483
• SMILES: N1(C(=O)c2ccc(cc2)Cl)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H28ClN3O2/c28-24-9-7-22(8-10-24)27(32)31-16-17-33-26-11-6-21(18-23(26)20-31)19-29-12-14-30(15-13-29)25-4-2-1-3-5-25/h1-11,18H,12-17,19-20H2
• InChIKey: AQLNBVPYQIPCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)-7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(4-chlorobenzoyl)-7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(4-chlorobenzoyl)-7-[(4-phenyl-1-piperazinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7935953
• LogD (pH = 7.4): 4.4913893
• Log P: 4.9501963
• Molar Refractivity: 133.9327 cm^3
• Polarizability: 50.825584 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.76
• LOG S: -5.26
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4