N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 505317
• Molecular Formular: C17H15F3N2O
• Molecular Mass: 320.3090096
• Monoisotopic Mass: 320.11364777
• SMILES: C(c1ccc(C(=O)N(Cc2cnccc2)CC=C)cc1)(F)(F)F
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C17H15F3N2O/c1-2-10-22(12-13-4-3-9-21-11-13)16(23)14-5-7-15(8-6-14)17(18,19)20/h2-9,11H,1,10,12H2
• InChIKey: DCLHTPFJIFRJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-allyl-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3148854
• LogD (pH = 7.4): 3.386128
• Log P: 3.3871372
• Molar Refractivity: 82.5219 cm^3
• Polarizability: 30.000418 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -2.42
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5