2-[(2-chlorophenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]morpholine

• ChemBase ID: 733410
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c22-19-8-3-1-6-16(19)14-17-15-24(12-13-27-17)21(26)18-7-2-4-9-20(18)25-11-5-10-23-25/h1-11,17H,12-15H2
• InChIKey: QHCVVCBQFJYMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]morpholine
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-[2-(pyrazol-1-yl)benzoyl]morpholine
• Synonyms: 2-(2-chlorobenzyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8154461
• LogD (pH = 7.4): 3.8155017
• Log P: 3.8155024
• Molar Refractivity: 106.2086 cm^3
• Polarizability: 40.870377 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.49
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4