4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-oxazepane

• ChemBase ID: 502704
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n1(ncc(c1)CN1CC(OCCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CC1OCCCN(C1)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-13-10-19(6-3-7-21-13)11-14-9-18-20(12-14)16-5-2-4-15(17)8-16/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
• InChIKey: PEJFZUIQPXWMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-oxazepane
• IUPAC Traditional name: 4-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-2-methyl-1,4-oxazepane
• Synonyms: 4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44871837
• LogD (pH = 7.4): 2.2058365
• Log P: 2.86254
• Molar Refractivity: 86.1259 cm^3
• Polarizability: 33.644608 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -3.33
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3