7-chloro-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 680893
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c1([nH]nc(c1)CC)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C15H18ClN3O/c1-2-13-8-14(18-17-13)10-19-5-6-20-15-4-3-12(16)7-11(15)9-19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,17,18)
• InChIKey: NAKKZIJRRLWCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5565786
• LogD (pH = 7.4): 2.9614425
• Log P: 2.9700553
• Molar Refractivity: 81.2956 cm^3
• Polarizability: 31.026493 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -2.81
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3