3,5-difluoro-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-2-carboxamide

• ChemBase ID: 524966
• Molecular Formular: C19H20F2N2O
• Molecular Mass: 330.3717064
• Monoisotopic Mass: 330.15436971
• SMILES: c1(C(=O)N(CC(C)C)C/C=C/c2ccccc2)ncc(cc1F)F
• Canonical SMILES: CC(CN(C(=O)c1ncc(cc1F)F)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H20F2N2O/c1-14(2)13-23(10-6-9-15-7-4-3-5-8-15)19(24)18-17(21)11-16(20)12-22-18/h3-9,11-12,14H,10,13H2,1-2H3/b9-6+
• InChIKey: BAMPTBVKMXPHDC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-2-carboxamide
• IUPAC Traditional name: 3,5-difluoro-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-2-carboxamide
• Synonyms: 3,5-difluoro-N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.67
• LOG S: -4.74
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 91.5091 cm^3
• Polarizability: 33.914852 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.303512
• LogD (pH = 7.4): 4.303512
• Log P: 4.303512