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

• ChemBase ID: 766922
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: C(c1cc(Oc2c(CNC(=O)C3(OCCC3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c1-18(8-4-10-26-18)17(25)24-12-13-5-3-9-23-16(13)27-15-7-2-6-14(11-15)19(20,21)22/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,24,25)
• InChIKey: LCWKGSXELZKLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5491142
• LogD (pH = 7.4): 3.5491662
• Log P: 3.5491798
• Molar Refractivity: 92.7993 cm^3
• Polarizability: 34.936073 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.98
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5