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

• ChemBase ID: 351103
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(c2ccc(C(=O)NCCN3Cc4c(OC(C3)CCCC)cccc4)cc2)CCN(CC1)C
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2ccc(cc2)N2CCN(CC2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H38N4O2/c1-3-4-8-25-21-30(20-23-7-5-6-9-26(23)33-25)15-14-28-27(32)22-10-12-24(13-11-22)31-18-16-29(2)17-19-31/h5-7,9-13,25H,3-4,8,14-21H2,1-2H3,(H,28,32)
• InChIKey: LVWQOLRTZUSLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.092109084
• LogD (pH = 7.4): 3.4151936
• Log P: 4.2448816
• Molar Refractivity: 135.7825 cm^3
• Polarizability: 51.954052 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: 4
• H Donor: 1
• Log P: 4.52
• LOG S: -4.76
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6