3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one

• ChemBase ID: 692295
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: C(C(=O)N1Cc2c(OCC1)ccc(c2)Cl)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H20ClN3O3/c1-19-5-4-18-16(22)13(19)9-15(21)20-6-7-23-14-3-2-12(17)8-11(14)10-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,22)
• InChIKey: IIAVRCQACMUGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
• IUPAC Traditional name: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
• Synonyms: 3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1849375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.495427
• LogD (pH = 7.4): 0.43596628
• Log P: 0.48004472
• Molar Refractivity: 86.8791 cm^3
• Polarizability: 33.819767 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -0.82
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2