2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

• ChemBase ID: 325318
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCCN1CCN(CC1)C
• Canonical SMILES: CCCCC1CN(CC(=O)NCCN2CCN(CC2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H36N4O2/c1-3-4-8-20-17-26(16-19-7-5-6-9-21(19)28-20)18-22(27)23-10-11-25-14-12-24(2)13-15-25/h5-7,9,20H,3-4,8,10-18H2,1-2H3,(H,23,27)
• InChIKey: VDPMBJCBTGVADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
• Synonyms: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-methyl-1-piperazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.708896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8071265
• LogD (pH = 7.4): 1.1844776
• Log P: 2.174162
• Molar Refractivity: 114.1124 cm^3
• Polarizability: 44.80186 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -1.16
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6