3-methoxy-2,2-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 571825
• Molecular Formular: C19H21F3N2O3
• Molecular Mass: 382.3768496
• Monoisotopic Mass: 382.1504272
• SMILES: C(c1cc(Oc2c(CNC(=O)C(COC)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: COCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C19H21F3N2O3/c1-18(2,12-26-3)17(25)24-11-13-6-5-9-23-16(13)27-15-8-4-7-14(10-15)19(20,21)22/h4-10H,11-12H2,1-3H3,(H,24,25)
• InChIKey: UCFKXUPWNRXLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.495857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.834608
• LogD (pH = 7.4): 3.8346722
• Log P: 3.8346734
• Molar Refractivity: 94.5746 cm^3
• Polarizability: 35.63922 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.36
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7