2-(2-methoxyphenoxy)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 864066
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1(nccc1)c1ccc(CN(C(=O)COc2c(OC)cccc2)C)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21N3O3/c1-22(20(24)15-26-19-7-4-3-6-18(19)25-2)14-16-8-10-17(11-9-16)23-13-5-12-21-23/h3-13H,14-15H2,1-2H3
• InChIKey: LIIHQPGVZGCLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.56994
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5865307
• LogD (pH = 7.4): 2.586587
• Log P: 2.5865877
• Molar Refractivity: 99.6589 cm^3
• Polarizability: 38.764652 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -3.61
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7