N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide

• ChemBase ID: 784594
• Molecular Formular: C26H27FN2O3
• Molecular Mass: 434.5025832
• Monoisotopic Mass: 434.20057095
• SMILES: N(C(=O)C1OCCC1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C26H27FN2O3/c27-23-8-6-20(7-9-23)12-16-31-24-4-1-3-22(17-24)19-29(18-21-10-13-28-14-11-21)26(30)25-5-2-15-32-25/h1,3-4,6-11,13-14,17,25H,2,5,12,15-16,18-19H2
• InChIKey: AECGBGHUTMBGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• Synonyms: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.86474
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9805348
• LogD (pH = 7.4): 4.0885153
• Log P: 4.0901346
• Molar Refractivity: 121.1145 cm^3
• Polarizability: 46.608116 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -4.45
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9