N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 699441
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)F)Cc1ccccn1)C
• InChI: InChI=1S/C24H26FN3O2/c1-27(2)14-15-30-23-8-5-6-19(16-23)17-28(18-22-7-3-4-13-26-22)24(29)20-9-11-21(25)12-10-20/h3-13,16H,14-15,17-18H2,1-2H3
• InChIKey: XOZUYNWZIJCYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-{3-[2-(dimethylamino)ethoxy]benzyl}-4-fluoro-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5021125
• LogD (pH = 7.4): 2.2051759
• Log P: 3.5876591
• Molar Refractivity: 116.1746 cm^3
• Polarizability: 44.343933 Å^3
• Polar Surface Area: 45.67 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: 2.68
• LOG S: -3.81
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8