1-(4-acetylpiperazin-1-yl)-2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 340360
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(CC(=O)N2CCN(C(=O)C)CC2)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CC(=O)N2CCN(CC2)C(=O)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H31N3O3/c1-3-4-8-19-15-22(14-18-7-5-6-9-20(18)27-19)16-21(26)24-12-10-23(11-13-24)17(2)25/h5-7,9,19H,3-4,8,10-16H2,1-2H3
• InChIKey: KBLUDLWCSRMXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: 4-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.024438769
• LogD (pH = 7.4): 1.4377853
• Log P: 1.6060879
• Molar Refractivity: 105.2612 cm^3
• Polarizability: 41.11195 Å^3
• Polar Surface Area: 53.09 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: 3.4
• LOG S: -0.94
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3