N-(butan-2-yl)-4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 684024
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: C(=O)(N(Cc1cnccc1)C(CC)C)c1cc(c(cc1)F)O
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)O)F)Cc1cccnc1)C
• InChI: InChI=1S/C17H19FN2O2/c1-3-12(2)20(11-13-5-4-8-19-10-13)17(22)14-6-7-15(18)16(21)9-14/h4-10,12,21H,3,11H2,1-2H3
• InChIKey: NKTQUPMMKXGXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)-N-(sec-butyl)benzamide
• Synonyms: N-(sec-butyl)-4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7505736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8384135
• LogD (pH = 7.4): 2.7533336
• Log P: 2.913081
• Molar Refractivity: 83.2742 cm^3
• Polarizability: 31.33398 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -1.75
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5