2-(4-chloro-2-methylphenoxy)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase ID: 615268
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(Cn2nccc2)OCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H22ClN3O3/c1-14-10-15(19)4-5-17(14)25-13-18(23)21-7-3-9-24-16(11-21)12-22-8-2-6-20-22/h2,4-6,8,10,16H,3,7,9,11-13H2,1H3
• InChIKey: MCWRTWPHRKRLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• Synonyms: 4-[(4-chloro-2-methylphenoxy)acetyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.560984
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1821117
• LogD (pH = 7.4): 2.182239
• Log P: 2.1822407
• Molar Refractivity: 106.6699 cm^3
• Polarizability: 36.979046 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -3.95
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5