N-(2,3-difluorophenyl)-3-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 625913
• Molecular Formular: C20H22F2N2O2
• Molecular Mass: 360.3976864
• Monoisotopic Mass: 360.16493439
• SMILES: C(=O)(Nc1c(c(F)ccc1)F)c1cc(CN(CC2OCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nc1cccc(c1F)F)CC1CCCO1
• InChI: InChI=1S/C20H22F2N2O2/c1-24(13-16-7-4-10-26-16)12-14-5-2-6-15(11-14)20(25)23-18-9-3-8-17(21)19(18)22/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,23,25)
• InChIKey: ZDCWDIRDCTWKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-difluorophenyl)-3-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(2,3-difluorophenyl)-3-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(2,3-difluorophenyl)-3-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.890869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2851192
• LogD (pH = 7.4): 3.0438952
• Log P: 3.7105203
• Molar Refractivity: 98.8217 cm^3
• Polarizability: 36.652847 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: 3.13
• LOG S: -4.5
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6