2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 416440
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCCn1nccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-14-11-20(12-15-5-2-3-6-16(15)23-14)13-17(22)18-8-10-21-9-4-7-19-21/h2-7,9,14H,8,10-13H2,1H3,(H,18,22)
• InChIKey: JXMLACMIXGJKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019162511
• LogD (pH = 7.4): 1.0603617
• Log P: 1.126319
• Molar Refractivity: 99.3096 cm^3
• Polarizability: 34.14301 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -2.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5