1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 665523
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCCOc2c(C1)cccc2OC)n1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-3-15(21-11-5-9-19-21)18(22)20-10-6-12-24-17-14(13-20)7-4-8-16(17)23-2/h4-5,7-9,11,15H,3,6,10,12-13H2,1-2H3
• InChIKey: ZFFQQJFMUWPFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 10-methoxy-5-[2-(1H-pyrazol-1-yl)butanoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9082462
• LogD (pH = 7.4): 1.9083494
• Log P: 1.9083507
• Molar Refractivity: 102.1149 cm^3
• Polarizability: 35.14274 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -3.75
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4