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

• ChemBase ID: 378085
• Molecular Formular: C27H32FN3O3
• Molecular Mass: 465.5596832
• Monoisotopic Mass: 465.24277012
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)CCn1ccc(n1)C
• InChI: InChI=1S/C27H32FN3O3/c1-21-11-14-31(29-21)15-12-27(32)30(20-25-9-5-16-33-25)19-22-6-4-8-24(18-22)34-17-13-23-7-2-3-10-26(23)28/h2-4,6-8,10-11,14,18,25H,5,9,12-13,15-17,19-20H2,1H3
• InChIKey: HZUPNZOYDROUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0280337
• LogD (pH = 7.4): 4.029095
• Log P: 4.0291085
• Molar Refractivity: 140.867 cm^3
• Polarizability: 49.771305 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.89
• LOG S: -6.28
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 11