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

• ChemBase ID: 327916
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCOc1cnccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCOc2cccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O3/c1-2-3-8-21-18-26(17-19-7-4-5-10-22(19)29-21)14-11-23(27)25-13-15-28-20-9-6-12-24-16-20/h4-7,9-10,12,16,21H,2-3,8,11,13-15,17-18H2,1H3,(H,25,27)
• InChIKey: DARRJMCTZROTMP-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-3-yloxy)ethyl]propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyloxy)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.309182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.015888747
• LogD (pH = 7.4): 1.8330414
• Log P: 2.9717877
• Molar Refractivity: 113.1379 cm^3
• Polarizability: 44.479282 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -4.55
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8