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

• ChemBase ID: 847645
• Molecular Formular: C26H30FN3O3
• Molecular Mass: 451.5331032
• Monoisotopic Mass: 451.22712006
• SMILES: n1(nc(cc1)C)CC(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)Cn1ccc(n1)C
• InChI: InChI=1S/C26H30FN3O3/c1-20-11-13-30(28-20)19-26(31)29(18-24-9-5-14-32-24)17-21-6-4-8-23(16-21)33-15-12-22-7-2-3-10-25(22)27/h2-4,6-8,10-11,13,16,24H,5,9,12,14-15,17-19H2,1H3
• InChIKey: OIAQPZWDJNDNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7912104
• LogD (pH = 7.4): 3.792085
• Log P: 3.792096
• Molar Refractivity: 136.1676 cm^3
• Polarizability: 47.93259 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: 4.78
• LOG S: -5.88
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 10