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

• ChemBase ID: 452880
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCc1ncccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2ccccn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-2-3-10-21-18-26(17-19-8-4-5-11-22(19)28-21)16-13-23(27)25-15-12-20-9-6-7-14-24-20/h4-9,11,14,21H,2-3,10,12-13,15-18H2,1H3,(H,25,27)
• InChIKey: CGOBJTDCFNXHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44008175
• LogD (pH = 7.4): 2.232328
• Log P: 3.3706958
• Molar Refractivity: 111.3755 cm^3
• Polarizability: 43.808414 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.18
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7