2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide

• ChemBase ID: 662735
• Molecular Formular: C19H21F3N2O2
• Molecular Mass: 366.3774496
• Monoisotopic Mass: 366.15551258
• SMILES: C(c1cc(Oc2c(CNC(=O)C(CCC)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H21F3N2O2/c1-3-6-13(2)17(25)24-12-14-7-5-10-23-18(14)26-16-9-4-8-15(11-16)19(20,21)22/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,24,25)
• InChIKey: HPTLYAOKLMOKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide
• IUPAC Traditional name: 2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide
• Synonyms: 2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.889896 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.621568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8053756
• LogD (pH = 7.4): 4.80544
• Log P: 4.805441
• Molar Refractivity: 92.7497 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.3