N-(2,4-difluorophenyl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide

• ChemBase ID: 566506
• Molecular Formular: C21H24F2N2O2
• Molecular Mass: 374.4242664
• Monoisotopic Mass: 374.18058446
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1cc(CN(C2CCOCC2)CC)ccc1
• Canonical SMILES: CCN(C1CCOCC1)Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-2-25(18-8-10-27-11-9-18)14-15-4-3-5-16(12-15)21(26)24-20-7-6-17(22)13-19(20)23/h3-7,12-13,18H,2,8-11,14H2,1H3,(H,24,26)
• InChIKey: QXEYTHOCJUGGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide
• Synonyms: N-(2,4-difluorophenyl)-3-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.146245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3186992
• LogD (pH = 7.4): 1.8048079
• Log P: 3.6099253
• Molar Refractivity: 103.7911 cm^3
• Polarizability: 38.488663 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.22
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6