4-[4-(2-methoxyphenyl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 423224
• Molecular Formular: C19H18F3NO3
• Molecular Mass: 365.3463296
• Monoisotopic Mass: 365.1238781
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c1-25-16-5-3-2-4-15(16)13-6-8-14(9-7-13)18(24)23-10-11-26-17(12-23)19(20,21)22/h2-9,17H,10-12H2,1H3
• InChIKey: XBYQVQCNCARELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyphenyl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[4-(2-methoxyphenyl)benzoyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(2'-methoxybiphenyl-4-yl)carbonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5571551
• LogD (pH = 7.4): 3.5571551
• Log P: 3.5571551
• Molar Refractivity: 90.724 cm^3
• Polarizability: 34.973797 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -3.84
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4