2-ethyl-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)butanamide

• ChemBase ID: 655142
• Molecular Formular: C26H34FNO3
• Molecular Mass: 427.5514632
• Monoisotopic Mass: 427.25227217
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)CC
• InChI: InChI=1S/C26H34FNO3/c1-3-21(4-2)26(29)28(19-24-12-8-15-30-24)18-20-9-7-11-23(17-20)31-16-14-22-10-5-6-13-25(22)27/h5-7,9-11,13,17,21,24H,3-4,8,12,14-16,18-19H2,1-2H3
• InChIKey: HXAKOTGZBZPVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.69095
• LogD (pH = 7.4): 5.6909504
• Log P: 5.6909504
• Molar Refractivity: 121.5772 cm^3
• Polarizability: 47.121807 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.93
• LOG S: -5.55
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9