N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 727262
• Molecular Formular: C25H28FN3O3
• Molecular Mass: 437.5065232
• Monoisotopic Mass: 437.21146999
• SMILES: C(=O)(N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1)Cn1nccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)Cn1cccn1
• InChI: InChI=1S/C25H28FN3O3/c26-24-10-2-1-7-21(24)11-15-32-22-8-3-6-20(16-22)17-28(18-23-9-4-14-31-23)25(30)19-29-13-5-12-27-29/h1-3,5-8,10,12-13,16,23H,4,9,11,14-15,17-19H2
• InChIKey: RKMCVXABMYVDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyrazol-1-yl)acetamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6606135
• LogD (pH = 7.4): 3.6607244
• Log P: 3.6607258
• Molar Refractivity: 131.5761 cm^3
• Polarizability: 46.173717 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.56
• LOG S: -5.19
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 10