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

• ChemBase ID: 650063
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCc1ccncc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-2-3-7-21-18-26(17-20-6-4-5-8-22(20)28-21)16-12-23(27)25-15-11-19-9-13-24-14-10-19/h4-6,8-10,13-14,21H,2-3,7,11-12,15-18H2,1H3,(H,25,27)
• InChIKey: ZFFPFUCDEJHFKO-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-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.543586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33796054
• LogD (pH = 7.4): 2.201353
• Log P: 3.3408725
• Molar Refractivity: 111.9533 cm^3
• Polarizability: 43.807743 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: -4.93
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7