4-acetamido-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 563975
• Molecular Formular: C29H31FN2O4
• Molecular Mass: 490.5658432
• Monoisotopic Mass: 490.2267857
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C29H31FN2O4/c1-21(33)31-25-13-11-24(12-14-25)29(34)32(20-27-9-5-16-35-27)19-22-6-4-8-26(18-22)36-17-15-23-7-2-3-10-28(23)30/h2-4,6-8,10-14,18,27H,5,9,15-17,19-20H2,1H3,(H,31,33)
• InChIKey: SHSJLDPDUYSBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-acetamido-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-(acetylamino)-N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6501756
• LogD (pH = 7.4): 4.6501756
• Log P: 4.6501756
• Molar Refractivity: 138.7073 cm^3
• Polarizability: 52.179535 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.17
• LOG S: -7.11
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10